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http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=35129005&dopt=Abstract false true PublicationIdentifier 31492788 /api/publicationidentifier/31492788 PlainSource 40 /api/publicationsource/40 PublicationSourceType 10006 /api/publicationsourcetype/10006 true true true Egyéb URL Other URL @@@ true true 40 true IDENTICAL https://www.tandfonline.com/doi/full/10.1080/17460441.2022.2034783 https://www.tandfonline.com/doi/full/10.1080/17460441.2022.2034783 false true Classification 10293 /api/classification/10293 true true SjrRating 11321060 /api/sjrrating/11321060 24 0.24 journal RatingType 10002 /api/ratingtype/10002 sjr true true ClassificationExternal 3002 /api/classificationexternal/3002 true 3002 true Q1 DIRECT true true /api/publication/32756662 <div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10073813"><a href="/gui2/?type=authors&mode=browse&sel=10073813" target="_blank">Peczka Nikolett (<span class="authorship-author-name">Péczka Nikolett</span> <span class="authorAux-mtmt"> gyógyszervegyészmérnök</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10065817"><a href="/gui2/?type=authors&mode=browse&sel=10065817" target="_blank">Orgovan Zoltan (<span class="authorship-author-name">Orgován Zoltán</span> <span class="authorAux-mtmt"> Gyógyszervegyész-mérnök</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Abranyi-Balogh Peter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keseru Gyorgy Miklos ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;32756662" target="_blank">Electrophilic warheads in covalent drug discovery: an overview</a></div> <div> <span class="journal-title">EXPERT OPINION ON DRUG DISCOVERY</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/1746-0441">1746-0441</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1746-045X">1746-045X</a>)</span>: <span class="journal-volume">17</span> <span class="journal-issue">4</span> <span class="page"> pp 413-422 </span> <span class="year">(2022)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="10.1080/17460441.2022.2034783" target="_blank" href="https://doi.org/10.1080/17460441.2022.2034783"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000752298800001" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000752298800001"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85124365481" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85124365481"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="35129005" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=35129005&dopt=Abstract"> PubMed </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="https://www.tandfonline.com/doi/full/10.1080/17460441.2022.2034783" target="_blank" href="https://www.tandfonline.com/doi/full/10.1080/17460441.2022.2034783"> Other URL </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 65</span> | Independent citation: 60 | Self citation: 5 | Unknown citation: 0 | Number of citations in WoS: 65 | Number of citations in Scopus:&nbsp;24 | WoS/Scopus assigned:&nbsp;65 | Number of citations with DOI:&nbsp;65 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;32756662&sort=publishedYear,desc&sort=title"> Number of cited publications: 7 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 32756662</span> | <span class="status-data status-ADMIN_APPROVED"> Admin approved </span> Core Citing | <span class="type-subtype">Journal Article ( Survey paper ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">Bibtex</span> </div> <div class="lastModified">Last Modified: 2024.11.12. 15:51 Margit Suchanek-Lukács (Admin 3, admin) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> <pre class="comment" style="margin-top: 0; margin-bottom: 0;"><u>Comments</u>: CAplus AN 2022:310212; MEDLINE PMID: 35129005 (Journal; General Review; Article);</pre> </div></div> JournalArticle 32649994 ADMIN_APPROVED true 0 false 2026-09-25T08:37:33.841+0000 2026-04-28T15:16:08.333+0000 2022-02-06T13:17:39.989+0000 true 10015824 Fiáth Richárd /api/admin/10015824 Admin true 10015824 2026-06-19T15:44:34.136+0000 2026-04-28T15:16:08.660+0000 true 10003132 Balázs András /api/admin/10003132 Admin true 10003132 Admin 10065569 /api/admin/10065569 Pécsi Éva true true 2026-03-26T10:43:39.163+0000 true false true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle true 10000059 Article true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle /api/subtype/10000059 Szakcikk SubType 101 true 10000059 true 1 /api/category/1 Category true 1 Petri, László A covalent strategy to target intrinsically disordered proteins: Discovery of novel tau aggregation inhibitors true true /api/journal/1507 REVIEWED true false 1507 false 1507 true 0223-5234 1768-3254 Journal FOREIGN 231 114163 114163 13 2022 Intrinsically disordered proteins (IDPs) play important roles in disease pathologies; however, their lack of defined stable 3D structures make traditional drug design strategies typically less effective against these targets. Based on promising results of targeted covalent inhibitors (TCIs) on challenging targets, we have developed a covalent design strategy targeting IDPs. As a model system we chose tau, an endogenous IDP of the central nervous system that is associated with severe neurodegenerative diseases via its aggregation. First, we mapped the tractability of available cysteines in tau and prioritized suitable warheads. Next, we introduced the selected vinylsulfone warhead to the non-covalent scaffolds of potential tau aggregation inhibitors. The designed covalent tau binders were synthesized and tested in aggregation models, and inhibited tau aggregation effectively. 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https://linkinghub.elsevier.com/retrieve/pii/S0223523422000654 https://linkinghub.elsevier.com/retrieve/pii/S0223523422000654 false true Classification 10293 /api/classification/10293 true true SjrRating 11321063 /api/sjrrating/11321063 27 0.24 journal RatingType 10002 /api/ratingtype/10002 sjr true true ClassificationExternal 3002 /api/classificationexternal/3002 true 3002 true Q1 DIRECT true true /api/publication/32649994 <div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10053848"><a href="/gui2/?type=authors&mode=browse&sel=10053848" target="_blank">Petri László (<span class="authorship-author-name">Petri László</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Ábrányi-Balogh Péter<sup>*</sup> (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Vagrys Darius </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10014805"><a href="/gui2/?type=authors&mode=browse&sel=10014805" target="_blank">Imre Tímea (<span class="authorship-author-name">Imre Timea</span> <span class="authorAux-mtmt"> Tömegspektrometria</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/Instrumentation Center</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10065032"><a href="/gui2/?type=authors&mode=browse&sel=10065032" target="_blank">Varró Nikolett (<span class="authorship-author-name">Varró Nikolett</span> <span class="authorAux-mtmt"> Mesterséges transzporterek, szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Materials and Environmental Chemistry">IMEC</span>/Artificial Transporters Research Group</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10022837"><a href="/gui2/?type=authors&mode=browse&sel=10022837" target="_blank">Mándity István (<span class="authorship-author-name">Mándity István</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszerkutatás</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Materials and Environmental Chemistry">IMEC</span>/Artificial Transporters Research Group</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10044714"><a href="/gui2/?type=authors&mode=browse&sel=10044714" target="_blank">Rácz Anita (<span class="authorship-author-name">Rácz Anita</span> <span class="authorAux-mtmt"> kémia, kemometria, kemoinformatika</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Materials and Environmental Chemistry">IMEC</span>/Plasmachemistry</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001192"><a href="/gui2/?type=authors&mode=browse&sel=10001192" target="_blank">Wittner Lucia (<span class="authorship-author-name">Wittner Lucia</span> <span class="authorAux-mtmt"> Idegtudomány</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Cognitive Neuroscience and Psychology">KPI</span>/Összehasonlító Pszichofiziológiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="192"><a href="/gui2/?type=authors&mode=browse&sel=192" target="_blank">Tóth Kinga (<span class="authorship-author-name">Tóth Kinga</span> <span class="authorAux-mtmt"> Neurobiológia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Cognitive Neuroscience and Psychology">KPI</span>/Összehasonlító Pszichofiziológiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10055720"><a href="/gui2/?type=authors&mode=browse&sel=10055720" target="_blank">Tóth Estilla Zsófia (<span class="authorship-author-name">Tóth Estilla Zsófia</span> <span class="authorAux-mtmt"> neurobiológia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Cognitive Neuroscience and Psychology">KPI</span>/Összehasonlító Pszichofiziológiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10019488"><a href="/gui2/?type=authors&mode=browse&sel=10019488" target="_blank">Juhász Tünde (<span class="authorship-author-name">Juhász Tünde</span> <span class="authorAux-mtmt"> Enzimológia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Materials and Environmental Chemistry">IMEC</span>/Biomolecular Self-Assembly Research Group</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Davis Ben </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keserű György Miklós ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;32649994" target="_blank">A covalent strategy to target intrinsically disordered proteins: Discovery of novel tau aggregation inhibitors</a></div> <div> <span class="journal-title">EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/0223-5234">0223-5234</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1768-3254">1768-3254</a>)</span>: <span class="journal-volume">231</span> <span class="page"> Paper 114163. 13 p. </span> <span class="year">(2022)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:blue" title="10.1016/j.ejmech.2022.114163" target="_blank" href="https://doi.org/10.1016/j.ejmech.2022.114163"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000765974800006" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000765974800006"> WoS </a> </span> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:black" title="189225" target="_blank" href="https://real.mtak.hu/189225"> REAL </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85124021805" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85124021805"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="35131537" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=35131537&dopt=Abstract"> PubMed </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="https://linkinghub.elsevier.com/retrieve/pii/S0223523422000654" target="_blank" href="https://linkinghub.elsevier.com/retrieve/pii/S0223523422000654"> Other URL </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Medicine (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Organic Chemistry&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Pharmacology&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 17</span> | Independent citation: 17 | Self citation: 0 | Unknown citation: 0 | Number of citations in WoS: 17 | Number of citations in Scopus:&nbsp;14 | WoS/Scopus assigned:&nbsp;17 | Number of citations with DOI:&nbsp;17 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;32649994&sort=publishedYear,desc&sort=title"> Number of cited publications: 8 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 32649994</span> | <span class="status-data status-ADMIN_APPROVED"> Admin approved </span> Core Citing | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Last Modified: 2026.04.28. 17:16 András Balázs (MTMT Központ, admin) </div> <div class="lockedBy">Centrally managed 2026.03.26. 11:43 Éva Pécsi (MTMT Közp 2,3, admin) </div> </div></div> JournalArticle 31984014 APPROVED true 0 false 2026-09-24T12:55:00.100+0000 2025-02-26T11:59:51.265+0000 2021-04-23T19:06:14.785+0000 true 10044995 Bajusz Dávid /api/author/10044995 Author true 10044995 2025-02-26T11:59:51.560+0000 2025-02-26T11:59:51.560+0000 Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi Gusztáv true true 2024-10-17T16:35:19.342+0000 true false true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle true 10000059 Article true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle /api/subtype/10000059 Szakcikk SubType 101 true 10000059 true 1 /api/category/1 Category true 1 Kollár, Levente Discovery of selective fragment-sized immunoproteasome inhibitors true true /api/journal/1507 REVIEWED true false 1507 false 1507 true 0223-5234 1768-3254 Journal FOREIGN 219 113455 113455 23 2021 Proteasomes contribute to maintaining protein homeostasis and their inhibition is beneficial in certain types of cancer and in autoimmune diseases. However, the inhibition of the proteasomes in healthy cells leads to unwanted side-effects and significant effort has been made to identify inhibitors specific for the immunoproteasome, especially to treat diseases which manifest increased levels and activity of this proteasome isoform. Here, we report our efforts to discover fragment-sized inhibitors of the human immunoproteasome. The screening of an in-house library of structurally diverse fragments resulted in the identification of benzo[d]oxazole-2(3H)-thiones, benzo[d]thiazole-2(3H)-thiones, benzo[d]imidazole-2(3H)-thiones, and 1-methylbenzo[d]imidazole-2(3H)-thiones (with a general term benzoXazole-2(3H)-thiones) as inhibitors of the chymotrypsin-like (β5i) subunit of the immunoproteasome. A subsequent structure-activity relationship study provided us with an insight regarding growing vectors. Binding to the β5i subunit was shown and selectivity against the β5 subunit of the constitutive proteasome was determined. Thorough characterization of these compounds suggested that they inhibit the immunoproteasome by forming a disulfide bond with the Cys48 available specifically in the β5i active site. To obtain fragments with biologically more tractable covalent interactions, we performed a warhead scan, which yielded benzoXazole-2-carbonitriles as promising starting points for the development of selective immunoproteasome inhibitors with non-peptidic scaffolds. true true 2021 true true true false true false CLOSED 2026-09-24 false 13 0 13 7 1 13 13 13 7 13 13 7 7 7 6 0 13 7 13 7 0 3 3 Q1 false false false false 2021-05-03T08:38:17.829+0000 Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI); Műszercentrum (TTK) 8 37 2 13 0 true 10023792 10067876 Language 10002 /api/language/10002 Angol English true 2 true PersonAuthorship 96081368 /api/authorship/96081368 1 0.07692308 true false false Author 10083641 /api/author/10083641 Kollár Levente true true Kollár Levente true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081369 /api/authorship/96081369 2 0.077 true false false Gobec Martina true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081370 /api/authorship/96081370 3 0.077 false false false Author 10043415 /api/author/10043415 Szilágyi Bence true 10043415 true Szilágyi Bence true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081371 /api/authorship/96081371 4 0.07692308 false false false Proj Matic true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081372 /api/authorship/96081372 5 0.07692308 false false false Knez Damijan true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081373 /api/authorship/96081373 6 0.077 false false false Author 10042926 /api/author/10042926 Ábrányi-Balogh Péter true 10042926 true Ábrányi-Balogh Péter true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081374 /api/authorship/96081374 7 0.077 false false false Author 10053848 /api/author/10053848 Petri László true 10053848 true Petri László true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081375 /api/authorship/96081375 8 0.07692308 false false false Author 10014805 /api/author/10014805 Imre Timea true 10014805 true Imre Tímea true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081376 /api/authorship/96081376 9 0.077 false false false Author 10044995 /api/author/10044995 Bajusz Dávid true 10044995 true Bajusz Dávid true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081377 /api/authorship/96081377 10 0.077 false false false Author 10006039 /api/author/10006039 Ferenczy György true 10006039 true Ferenczy György G. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081378 /api/authorship/96081378 11 0.07692308 false false false Gobec Stanislav true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081379 /api/authorship/96081379 12 0.077 false false true Author 10001451 /api/author/10001451 Keserű György Miklós true 10001451 true Keserű György M. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 96081380 /api/authorship/96081380 13 0.077 false true true Sosič Izidor true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PublicationIdentifier 18705518 /api/publicationidentifier/18705518 PlainSource 6 /api/publicationsource/6 PublicationSourceType 10001 /api/publicationsourcetype/10001 true true true DOI DOI https://doi.org/@@@ true true 6 true IDENTICAL 10.1016/j.ejmech.2021.113455 https://doi.org/10.1016/j.ejmech.2021.113455 false true PublicationIdentifier 19328497 /api/publicationidentifier/19328497 SwordSource 36 /api/publicationsource/36 PublicationSourceType 10007 /api/publicationsourcetype/10007 true true true REAL REAL https://real.mtak.hu/@@@ true true 36 true CLOSED 129839 https://real.mtak.hu/129839 false true PublicationIdentifier 19920354 /api/publicationidentifier/19920354 PlainSource 1 /api/publicationsource/1 PublicationSourceType 10003 /api/publicationsourcetype/10003 false true true WoS WoS https://www.webofscience.com/wos/woscc/full-record/@@@ true true 1 true IDENTICAL 000646945500030 https://www.webofscience.com/wos/woscc/full-record/000646945500030 false true PublicationIdentifier 18705519 /api/publicationidentifier/18705519 PlainSource 3 /api/publicationsource/3 PublicationSourceType 10003 /api/publicationsourcetype/10003 false true true Scopus Scopus http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-@@@ true true 3 true IDENTICAL 85104418027 http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85104418027 false true PublicationIdentifier 20880439 /api/publicationidentifier/20880439 PlainSource 17 /api/publicationsource/17 PublicationSourceType 10003 /api/publicationsourcetype/10003 false true true PubMed PubMed http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=@@@&dopt=Abstract true true 17 true IDENTICAL 33894528 http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33894528&dopt=Abstract false true Classification 10398 /api/classification/10398 true true Classification 10293 /api/classification/10293 true true SjrRating 11237660 /api/sjrrating/11237660 23 0.24 journal RatingType 10002 /api/ratingtype/10002 sjr true true ClassificationExternal 3002 /api/classificationexternal/3002 true 3002 true Q1 DIRECT true true /api/publication/31984014 <div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10083641"><a href="/gui2/?type=authors&mode=browse&sel=10083641" target="_blank">Kollár Levente (<span class="authorship-author-name">Kollár Levente</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Gobec Martina<sup>*</sup> </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10043415"><a href="/gui2/?type=authors&mode=browse&sel=10043415" target="_blank">Szilágyi Bence (<span class="authorship-author-name">Szilágyi Bence</span> <span class="authorAux-mtmt"> Természettudomány- Kémia tudomány</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Proj Matic </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Knez Damijan </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Ábrányi-Balogh Péter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10053848"><a href="/gui2/?type=authors&mode=browse&sel=10053848" target="_blank">Petri László (<span class="authorship-author-name">Petri László</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10014805"><a href="/gui2/?type=authors&mode=browse&sel=10014805" target="_blank">Imre Tímea (<span class="authorship-author-name">Imre Timea</span> <span class="authorAux-mtmt"> Tömegspektrometria</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/Instrumentation Center</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10044995"><a href="/gui2/?type=authors&mode=browse&sel=10044995" target="_blank">Bajusz Dávid (<span class="authorship-author-name">Bajusz Dávid</span> <span class="authorAux-mtmt"> gyógyszerkémia, molekulamodellezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10006039"><a href="/gui2/?type=authors&mode=browse&sel=10006039" target="_blank">Ferenczy György G. (<span class="authorship-author-name">Ferenczy György</span> <span class="authorAux-mtmt"> Elméleti kémia, gyógyszerkutatás</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Gobec Stanislav </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keserű György M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Sosič Izidor ✉ </span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;31984014" target="_blank">Discovery of selective fragment-sized immunoproteasome inhibitors</a></div> <div> <span class="journal-title">EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/0223-5234">0223-5234</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1768-3254">1768-3254</a>)</span>: <span class="journal-volume">219</span> <span class="page"> Paper 113455. 23 p. </span> <span class="year">(2021)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="10.1016/j.ejmech.2021.113455" target="_blank" href="https://doi.org/10.1016/j.ejmech.2021.113455"> DOI </a> </span> <span class="id identifier oa_CLOSED" title=" Closed "> <a style="color:black" title="129839" target="_blank" href="https://real.mtak.hu/129839"> REAL </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000646945500030" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000646945500030"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85104418027" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85104418027"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="33894528" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33894528&dopt=Abstract"> PubMed </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Medicine (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Organic Chemistry&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Pharmacology&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 13</span> | Independent citation: 7 | Self citation: 6 | Unknown citation: 0 | Number of citations in WoS: 13 | Number of citations in Scopus:&nbsp;7 | WoS/Scopus assigned:&nbsp;13 | Number of citations with DOI:&nbsp;13 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;31984014&sort=publishedYear,desc&sort=title"> Number of cited publications: 3 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 31984014</span> | <span class="status-data status-APPROVED"> Published </span> Core Citing | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Last Modified: 2025.02.26. 12:59 Gusztáv Ladányi (MTMT API user, admin) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> </div></div> JournalArticle 31848994 APPROVED true Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Faculty of Pharmacy, University of Ljubljana, Aškerčeva 7, Ljubljana, 1000, Slovenia MS Metabolomic Research Laboratory, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Export Date: 3 March 2021 CODEN: JCADE Correspondence Address: Keserű, G.M.; Medicinal Chemistry Research Group, Magyar tudósok krt 2, Hungary; email: keseru.gyorgy@ttk.hu Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Faculty of Pharmacy, University of Ljubljana, Aškerčeva 7, Ljubljana, 1000, Slovenia MS Metabolomic Research Laboratory, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Export Date: 4 March 2021 CODEN: JCADE Correspondence Address: Keserű, G.M.; Medicinal Chemistry Research Group, Magyar tudósok krt 2, Hungary; email: keseru.gyorgy@ttk.hu Funding details: Marie Curie Funding details: Javna Agencija za Raziskovalno Dejavnost RS, ARRS, L1-8157, P1-0208, Z1-1859 Funding details: National Research, Development and Innovation Office, 2017-1.2.1-NKP-2017-00002, K111862, PD124598 Funding text 1: Open Access funding provided by ELKH Research Centre for Natural Sciences. This work has been supported by the Marie Sklodowska Curie Action (MSCA) Innovative Training Network grant FRAGNET, by the National Office for Research, Development and Innovation (2017-1.2.1-NKP-2017-00002, K111862 and PD124598 Grants), and by Slovenian Research Agency—ARRS (Grants Z1-1859, P1-0208 and L1-8157). 0 false 2026-09-24T12:49:01.337+0000 2025-02-25T23:02:14.598+0000 2021-02-04T16:07:27.738+0000 true 10068805 Bajusz Dávid /api/admin/10068805 Admin true 2025-05-08T14:59:12.260+0000 Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi Gusztáv true true 2024-10-17T16:35:19.342+0000 true false true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle true 10000059 Article true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle /api/subtype/10000059 Szakcikk SubType 101 true 10000059 true 1 /api/category/1 Category true 1 Scarpino, Andrea WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors true true /api/journal/2395 REVIEWED true false 2395 false 2395 true 0920-654X 1573-4951 Journal FOREIGN 35 2 223 244 223 22 2021 Here we present WIDOCK, a virtual screening protocol that supports the selection of diverse electrophiles as covalent inhibitors by incorporating ligand reactivity towards cysteine residues into AutoDock4. WIDOCK applies the reactive docking method (Backus et al. in Nature 534:570–574, 2016) and extends it into a virtual screening tool by introducing facile experimental or computational parametrization and a ligand focused evaluation scheme together with a retrospective and prospective validation against various therapeutically relevant targets. Parameters accounting for ligand reactivity are derived from experimental reaction kinetic data or alternatively from computed reaction barriers. The performance of this docking protocol was first evaluated by investigating compound series with diverse warhead chemotypes against KRAS<jats:sup>G12C</jats:sup>, MurA and cathepsin B. In addition, WIDOCK was challenged on larger electrophilic libraries screened against OTUB2 and NUDT7. These retrospective analyses showed high sensitivity in retrieving experimental actives, by also leading to superior ROC curves, AUC values and better enrichments than the standard covalent docking tool available in AutoDock4 when compound collections with diverse warheads were investigated. Finally, we applied WIDOCK for the prospective identification of covalent human MAO-A inhibitors acting via a new mechanism by binding to Cys323. The inhibitory activity of several predicted compounds was experimentally confirmed and the labelling of Cys323 was proved by subsequent MS/MS measurements. 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<span class="author-name" mtid="10053848"><a href="/gui2/?type=authors&mode=browse&sel=10053848" target="_blank">Petri László (<span class="authorship-author-name">Petri László</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Knez Damijan </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10014805"><a href="/gui2/?type=authors&mode=browse&sel=10014805" target="_blank">Imre Tímea (<span class="authorship-author-name">Imre Timea</span> <span class="authorAux-mtmt"> Tömegspektrometria</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/Instrumentation Center</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Ábrányi-Balogh Péter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10006039"><a href="/gui2/?type=authors&mode=browse&sel=10006039" target="_blank">Ferenczy György G. (<span class="authorship-author-name">Ferenczy György</span> <span class="authorAux-mtmt"> Elméleti kémia, gyógyszerkutatás</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Gobec Stanislav </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keserű György M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;31848994" target="_blank">WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors</a></div> <div> <span class="journal-title">JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/0920-654X">0920-654X</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1573-4951">1573-4951</a>)</span>: <span class="journal-volume">35</span> <span class="journal-issue">2</span> <span class="page"> pp 223-244 </span> <span class="year">(2021)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:blue" title="10.1007/s10822-020-00371-5" target="_blank" href="https://doi.org/10.1007/s10822-020-00371-5"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000608385400001" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000608385400001"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85100029520" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85100029520"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="33458809" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33458809&dopt=Abstract"> PubMed </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Computer Science Applications&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q2</div> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q2</div> <div class="journal-subject">Journal subject: Scopus - Physical and Theoretical Chemistry&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q2</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 28</span> | Independent citation: 26 | Self citation: 2 | Unknown citation: 0 | Number of citations in WoS: 28 | Number of citations in Scopus:&nbsp;19 | WoS/Scopus assigned:&nbsp;28 | Number of citations with DOI:&nbsp;28 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;31848994&sort=publishedYear,desc&sort=title"> Number of cited publications: 3 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 31848994</span> | <span class="status-data status-APPROVED"> Published </span> Core Citing | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Last Modified: 2025.02.26. 00:02 Gusztáv Ladányi (MTMT API user, admin) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> <pre class="comment" style="margin-top: 0; margin-bottom: 0;"><u>Comments</u>: Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Faculty of Pharmacy, University of Ljubljana, Aškerčeva 7, Ljubljana, 1000, Slovenia MS Metabolomic Research Laboratory, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary ...</pre> </div></div> JournalArticle 31699352 VALIDATED true 0 false 2026-09-24T12:58:18.237+0000 2021-01-06T15:13:42.731+0000 2020-12-06T02:13:49.523+0000 true 565 WoS import /api/admin/565 Admin true 2024-11-12T15:33:39.401+0000 2024-11-12T15:33:39.401+0000 2021-01-06T15:13:42.744+0000 true 10068805 Bajusz Dávid /api/admin/10068805 Admin true Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi Gusztáv true true 2024-10-17T16:35:19.342+0000 true false true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle true 10000359 Study Group true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle /api/subtype/10000359 Sokszerzős vagy csoportos szerzőségű szakcikk SubType 104 true 10000359 true 1 /api/category/1 Category true 1 Douangamath, Alice Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease true true /api/journal/10015678 REVIEWED true false 10015678 false 10015678 true 2041-1723 Journal FOREIGN 11 1 5047 5047 11 2020 COVID-19, caused by SARS-CoV-2, lacks effective therapeutics. Additionally, no antiviral drugs or vaccines were developed against the closely related coronavirus, SARS-CoV-1 or MERS-CoV, despite previous zoonotic outbreaks. To identify starting points for such therapeutics, we performed a large-scale screen of electrophile and non-covalent fragments through a combined mass spectrometry and X-ray approach against the SARS-CoV-2 main protease, one of two cysteine viral proteases essential for viral replication. Our crystallographic screen identified 71 hits that span the entire active site, as well as 3 hits at the dimer interface. These structures reveal routes to rapidly develop more potent inhibitors through merging of covalent and non-covalent fragment hits; one series of low-reactivity, tractable covalent fragments were progressed to discover improved binders. These combined hits offer unprecedented structural and reactivity information for on-going structure-based drug design against SARS-CoV-2 main protease. 2020 true true true false false GOLD 2026-09-24 true https://doi.org/10.1038/s41467-020-18709-w 320 0 320 283 5 320 318 311 213 320 320 283 283 283 37 0 320 283 320 283 0 2 2 D1 A nemzetközi false 10001451,10042926 false false false 2021-01-05T15:13:42.381+0000 Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI) 3 16 1 34 0 true 10023792 10067876 Language 10002 /api/language/10002 Angol English true 2 true PersonAuthorship 94258868 /api/authorship/94258868 1 0.0 true false false Douangamath Alice true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 94258869 /api/authorship/94258869 2 0.0 false false false Fearon Daren true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 94258870 /api/authorship/94258870 3 0.0 false false false Gehrtz Paul true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 94258871 /api/authorship/94258871 4 0.0 false false false Krojer Tobias true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 94258872 /api/authorship/94258872 5 0.0 false false false Lukacik Petra true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 94258873 /api/authorship/94258873 6 0.0 false false false Owen C. 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<span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Abranyi-Balogh Peter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10061376"><a href="/gui2/?type=authors&mode=browse&sel=10061376" target="_blank">Keeley Aaron (<span class="authorship-author-name">Keeley Aaron Brian</span> <span class="authorAux-mtmt"> kémiai tudományok</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keserű György M. (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; et al. (34) </div> <div><a target="_blank" href="/api/publication/31699352?labelLang=eng">All authors</a></div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;31699352" target="_blank">Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease</a></div> <div> <span class="journal-title">NATURE COMMUNICATIONS</span> <span class="journal-issn">( <a target="_blank" href="https://portal.issn.org/resource/ISSN/2041-1723">2041-1723</a>)</span>: <span class="journal-volume">11</span> <span class="journal-issue">1</span> <span class="page"> Paper 5047. 11 p. </span> <span class="year">(2020)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:blue" title="10.1038/s41467-020-18709-w" target="_blank" href="https://doi.org/10.1038/s41467-020-18709-w"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000577244600013" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000577244600013"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85092204599" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85092204599"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="33028810" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33028810&dopt=Abstract"> PubMed </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Biochemistry, Genetics and Molecular Biology (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;D1</div> <div class="journal-subject">Journal subject: Scopus - Chemistry (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;D1</div> <div class="journal-subject">Journal subject: Scopus - Physics and Astronomy (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;D1</div> <div class="journal-subject">Committee on Regional Studies HASSELIX RTB [1901-]&nbsp;&nbsp;&nbsp;A nemzetközi</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 320</span> | Independent citation: 283 | Self citation: 37 | Unknown citation: 0 | Number of citations in WoS: 311 | Number of citations in Scopus:&nbsp;213 | WoS/Scopus assigned:&nbsp;320 | Number of citations with DOI:&nbsp;318 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;31699352&sort=publishedYear,desc&sort=title"> Number of cited publications: 2 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 31699352</span> | <span class="status-data status-VALIDATED"> Validated </span> Core Citing | <span class="type-subtype">Journal Article ( Study Group ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">WoS-XML</span> </div> <div class="lastModified">Last Modified: 2021.01.06. 16:13 Dávid Bajusz (MTA TTK SZKI admin5) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> </div></div> JournalArticle 31428111 VALIDATED true 0 false 2026-09-24T12:53:30.432+0000 2020-12-06T02:42:29.721+0000 2020-08-26T03:53:06.871+0000 true 565 WoS import /api/admin/565 Admin true 2025-05-08T14:58:54.618+0000 2020-09-02T06:06:49.158+0000 true 565 WoS import /api/admin/565 Admin true Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi Gusztáv true true 2024-10-17T16:35:19.342+0000 true false true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle true 1134514 Survey paper true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle /api/subtype/1134514 Összefoglaló cikk SubType 102 true 1134514 true 1 /api/category/1 Category true 1 Keeley, Aaron Covalent fragment libraries in drug discovery true true /api/journal/11965 REVIEWED true false 11965 false 11965 true 1359-6446 1878-5832 Journal FOREIGN 25 6 983 996 983 14 2020 Targeted covalent inhibitors and chemical probes have become integral parts of drug discovery approaches. Given the advantages of fragment-based drug discovery, screening electrophilic fragments emerged as a promising alternative to discover and validate novel targets and to generate viable chemical starting points even for targets that are barely tractable. In this review, we present recent principles and considerations in the design of electrophilic fragment libraries from the selection of the appropriate covalent warhead through the design of the covalent fragment to the compilation of the library. We then summarize recent screening methodologies of covalent fragments against surrogate models, proteins, and the whole proteome, or living cells. Finally, we highlight recent drug discovery applications of covalent fragment libraries. 2020 true true true false false NONE 2026-09-24 false 76 0 76 69 6 76 76 76 52 76 76 69 69 69 7 0 76 69 76 69 0 6 6 D1 false 10053848 false false false 2020-11-26T11:44:30.895+0000 Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI) 4 19 1 4 0 true 10023792 10067876 Language 10002 /api/language/10002 Angol English true 2 true PersonAuthorship 92461024 /api/authorship/92461024 1 0.25 true false false Author 10061376 /api/author/10061376 Keeley Aaron Brian true 10061376 true Keeley Aaron true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 92461025 /api/authorship/92461025 2 0.25 false false false Author 10053848 /api/author/10053848 Petri László true 10053848 true Petri Laszlo true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 92461026 /api/authorship/92461026 3 0.25 false false false Author 10042926 /api/author/10042926 Ábrányi-Balogh Péter true 10042926 true Abranyi-Balogh Peter true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 92461027 /api/authorship/92461027 4 0.25 false true true Author 10001451 /api/author/10001451 Keserű György Miklós true 10001451 true Keseru Gyorgy M. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PublicationIdentifier 17191055 /api/publicationidentifier/17191055 PlainSource 6 /api/publicationsource/6 PublicationSourceType 10001 /api/publicationsourcetype/10001 true true true DOI DOI https://doi.org/@@@ true true 6 true IDENTICAL 10.1016/j.drudis.2020.03.016 https://doi.org/10.1016/j.drudis.2020.03.016 false true PublicationIdentifier 17191054 /api/publicationidentifier/17191054 PlainSource 1 /api/publicationsource/1 PublicationSourceType 10003 /api/publicationsourcetype/10003 false true true WoS WoS https://www.webofscience.com/wos/woscc/full-record/@@@ true true 1 true 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Classification 10398 /api/classification/10398 true true Classification 10293 /api/classification/10293 true true SjrRating 10782004 /api/sjrrating/10782004 14 0.1 journal RatingType 10002 /api/ratingtype/10002 sjr true true ClassificationExternal 3002 /api/classificationexternal/3002 true 3002 true D1 DIRECT true true /api/publication/31428111 <div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10061376"><a href="/gui2/?type=authors&mode=browse&sel=10061376" target="_blank">Keeley Aaron (<span class="authorship-author-name">Keeley Aaron Brian</span> <span class="authorAux-mtmt"> kémiai tudományok</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10053848"><a href="/gui2/?type=authors&mode=browse&sel=10053848" target="_blank">Petri Laszlo (<span class="authorship-author-name">Petri László</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Abranyi-Balogh Peter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keseru Gyorgy M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;31428111" target="_blank">Covalent fragment libraries in drug discovery</a></div> <div> <span class="journal-title">DRUG DISCOVERY TODAY</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/1359-6446">1359-6446</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1878-5832">1878-5832</a>)</span>: <span class="journal-volume">25</span> <span class="journal-issue">6</span> <span class="page"> pp 983-996 </span> <span class="year">(2020)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="10.1016/j.drudis.2020.03.016" target="_blank" href="https://doi.org/10.1016/j.drudis.2020.03.016"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000545311000009" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000545311000009"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85084119035" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85084119035"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="32298798" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=32298798&dopt=Abstract"> PubMed </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;D1</div> <div class="journal-subject">Journal subject: Scopus - Pharmacology&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 76</span> | Independent citation: 69 | Self citation: 7 | Unknown citation: 0 | Number of citations in WoS: 76 | Number of citations in Scopus:&nbsp;52 | WoS/Scopus assigned:&nbsp;76 | Number of citations with DOI:&nbsp;76 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;31428111&sort=publishedYear,desc&sort=title"> Number of cited publications: 6 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 31428111</span> | <span class="status-data status-VALIDATED"> Validated </span> Core Citing | <span class="type-subtype">Journal Article ( Survey paper ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">WoS-XML</span> </div> <div class="lastModified">Last Modified: 2020.12.06. 03:42 import WoS (admin) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> </div></div> JournalArticle 31799316 VALIDATED true 0 false 2026-09-24T12:49:00.612+0000 2022-07-20T18:50:29.698+0000 2021-01-06T15:34:27.377+0000 true 10068805 Bajusz Dávid /api/admin/10068805 Admin true 2025-09-01T09:36:02.470+0000 2021-01-06T15:34:40.979+0000 true 10068805 Bajusz Dávid /api/admin/10068805 Admin true Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi 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(<span class="authorship-author-name">Mihalovits Levente Márk</span> <span class="authorAux-mtmt"> kémiai tudományok</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10006039"><a href="/gui2/?type=authors&mode=browse&sel=10006039" target="_blank">Ferenczy György G. (<span class="authorship-author-name">Ferenczy György</span> <span class="authorAux-mtmt"> Elméleti kémia, gyógyszerkutatás</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keserű György M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;31799316" target="_blank">Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations</a></div> <div> <span class="journal-title">JOURNAL OF CHEMICAL INFORMATION AND MODELING</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/1549-9596">1549-9596</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1549-960X">1549-960X</a>)</span>: <span class="journal-volume">60</span> <span class="journal-issue">12</span> <span class="page"> pp 6579-6594 </span> <span class="year">(2020)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="10.1021/acs.jcim.0c00834" target="_blank" href="https://doi.org/10.1021/acs.jcim.0c00834"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000608875100089" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000608875100089"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85097738483" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85097738483"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="33295760" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33295760&dopt=Abstract"> PubMed </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="https://pubs.acs.org/doi/10.1021/acs.jcim.0c00834" target="_blank" href="https://pubs.acs.org/doi/10.1021/acs.jcim.0c00834"> Other URL </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Library and Information Sciences&nbsp;&nbsp;&nbsp;Rank:&nbsp;D1</div> <div class="journal-subject">Journal subject: Scopus - Chemical Engineering (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Chemistry (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Computer Science Applications&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 36</span> | Independent citation: 30 | Self citation: 6 | Unknown citation: 0 | Number of citations in WoS: 35 | Number of citations in Scopus:&nbsp;17 | WoS/Scopus assigned:&nbsp;35 | Number of citations with DOI:&nbsp;36 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;31799316&sort=publishedYear,desc&sort=title"> Number of cited publications: 3 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 31799316</span> | <span class="status-data status-VALIDATED"> Validated </span> Core Citing | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Last Modified: 2022.07.20. 20:50 István Kolossváry (Elméleti kémia) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> </div></div> JournalArticle 31613727 VALIDATED true Funding Agency and Grant Number: National Research, Development and Innovation Office of Hungary (NKFIH) [K116904]; Hungarian Science Foundation OTKA grantOrszagos Tudomanyos Kutatasi Alapprogramok (OTKA) [PD124598]; Janos Bolyai Research Scholarship of the Hungarian Academy of SciencesHungarian Academy of Sciences Funding text: This work was supported by the National Research, Development and Innovation Office of Hungary (NKFIH grant number K116904). P. Abranyi-Balogh was supported by the postdoctoral fellowship of the Hungarian Science Foundation OTKA (PD124598) grant. The work of D. Bajusz is supported by the Janos Bolyai Research Scholarship of the Hungarian Academy of Sciences. The authors are grateful to Balazs Mer}o (RCNS) for the expression of MELK, Zoltan Kele (SZTE) for his contribution to the MS investigation of MELK protein, Gyorgy G. 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true GREEN true IDENTICAL 22611 http://publicatio.bibl.u-szeged.hu/22611 false true Classification 10398 /api/classification/10398 true true Classification 10293 /api/classification/10293 true true SjrRating 10782040 /api/sjrrating/10782040 25 0.24 journal RatingType 10002 /api/ratingtype/10002 sjr true true ClassificationExternal 3002 /api/classificationexternal/3002 true 3002 true Q1 DIRECT true true /api/publication/31613727 <div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10053848"><a href="/gui2/?type=authors&mode=browse&sel=10053848" target="_blank">Petri László (<span class="authorship-author-name">Petri László</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10066281"><a href="/gui2/?type=authors&mode=browse&sel=10066281" target="_blank">Egyed Attila (<span class="authorship-author-name">Egyed Attila</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10044995"><a href="/gui2/?type=authors&mode=browse&sel=10044995" target="_blank">Bajusz Dávid (<span class="authorship-author-name">Bajusz Dávid</span> <span class="authorAux-mtmt"> gyógyszerkémia, molekulamodellezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10014805"><a href="/gui2/?type=authors&mode=browse&sel=10014805" target="_blank">Imre Tímea (<span class="authorship-author-name">Imre Timea</span> <span class="authorAux-mtmt"> Tömegspektrometria</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/Instrumentation Center</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001147"><a href="/gui2/?type=authors&mode=browse&sel=10001147" target="_blank">Hetényi Anasztázia (<span class="authorship-author-name">Hetényi Anasztázia</span> <span class="authorAux-mtmt"> NMR spektroszkópia, molekulamodellezés</span>) </a> </span> <span class="author-affil"><span title="University of Szeged">SZTE</span>/<span title="Faculty of Medicine">ÁOK</span>/Department of Medical Chemistry</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001168"><a href="/gui2/?type=authors&mode=browse&sel=10001168" target="_blank">Martinek Tamás (<span class="authorship-author-name">Martinek Tamás</span> <span class="authorAux-mtmt"> Gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="University of Szeged">SZTE</span>/<span title="Faculty of Medicine">ÁOK</span>/Department of Medical Chemistry</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Ábrányi-Balogh Péter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keserű György M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Research Centre for Natural Sciences">RCNS</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;31613727" target="_blank">An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases</a></div> <div> <span class="journal-title">EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/0223-5234">0223-5234</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1768-3254">1768-3254</a>)</span>: <span class="journal-volume">207</span> <span class="page"> Paper 112836. 9 p. </span> <span class="year">(2020)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="10.1016/j.ejmech.2020.112836" target="_blank" href="https://doi.org/10.1016/j.ejmech.2020.112836"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000591227400058" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000591227400058"> WoS </a> </span> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:black" title="129850" target="_blank" href="https://real.mtak.hu/129850"> REAL </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85091119878" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85091119878"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="32971426" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=32971426&dopt=Abstract"> PubMed </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="https://linkinghub.elsevier.com/retrieve/pii/S0223523420308084" target="_blank" href="https://linkinghub.elsevier.com/retrieve/pii/S0223523420308084"> Other URL </a> </span> <span class="id identifier oa_GREEN" title=" Green "> <a style="color:blue" title="22611" target="_blank" href="http://publicatio.bibl.u-szeged.hu/22611"> SZTE Publicatio </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Medicine (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Organic Chemistry&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Pharmacology&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 50</span> | Independent citation: 43 | Self citation: 7 | Unknown citation: 0 | Number of citations in WoS: 36 | Number of citations in Scopus:&nbsp;34 | WoS/Scopus assigned:&nbsp;38 | Number of citations with DOI:&nbsp;42 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;31613727&sort=publishedYear,desc&sort=title"> Number of cited publications: 3 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 31613727</span> | <span class="status-data status-VALIDATED"> Validated </span> Core Citing | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Last Modified: 2024.12.05. 23:49 Éva Pécsi (MTMT Közp 2,3, admin) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:38 Gusztáv Ladányi (MTMT API user, admin) András Balázs (MTMT Központ, admin) </div> <pre class="comment" style="margin-top: 0; margin-bottom: 0;"><u>Comments</u>: Funding Agency and Grant Number: National Research, Development and Innovation Office of Hungary (NKFIH) [K116904]; Hungarian Science Foundation OTKA grantOrszagos Tudomanyos Kutatasi Alapprogramok (OTKA) [PD124598]; Janos Bolyai Research Scholarship of the Hungarian Academy of SciencesHungarian Academy of Sciences Funding text: This work was supported by the National Research, Deve...</pre> </div></div> JournalArticle 30590806 VALIDATED true 0 false 2026-09-24T12:48:57.067+0000 2024-11-12T10:18:02.822+0000 2019-03-12T22:54:03.994+0000 true 565 WoS import /api/admin/565 Admin true 2024-11-12T15:33:52.045+0000 2024-11-12T15:33:52.045+0000 2024-11-12T10:18:02.997+0000 true 10023792 Suchanek-Lukács Margit /api/admin/10023792 Admin true 10023792 Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi Gusztáv true true 2024-10-17T16:35:19.342+0000 true false true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle true 10000059 Article true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle /api/subtype/10000059 Szakcikk SubType 101 true 10000059 true 1 /api/category/1 Category true 1 Keeley, A. Design and characterization of a heterocyclic electrophilic fragment library for the discovery of cysteine-targeted covalent inhibitors Med. Chem. Commun., 2019, Advance Article true true /api/journal/10015838 REVIEWED true false 10015838 false 10015838 true 2040-2503 2040-2511 Journal FOREIGN 10 2 263 267 263 5 2019 A fragment library of electrophilic small heterocycles was characterized through cysteine-reactivity and aqueous stability tests that suggested their potential as covalent warheads. The analysis of theoretical and experimental descriptors revealed correlations between the electronic properties of the heterocyclic cores and their reactivity against GSH that are helpful in identifying suitable fragments for cysteines with specific nucleophilicity. The most important advantage of these fragments is that they show only minimal structural differences from non-electrophilic counterparts. Therefore, they could be used effectively in the design of targeted covalent inhibitors with minimal influence on key non-covalent interactions. false false 2019 true true true false false GOLD 2026-09-24 true https://doi.org/10.1039/c8md00327k 64 0 64 56 5 64 64 64 43 64 64 56 56 56 8 0 64 56 64 56 0 2 2 Q1 false 10042926 false false false 2019-09-05T06:52:19.272+0000 Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI) 3 16 1 3 0 true 10023792 10067876 Language 10002 /api/language/10002 Angol English true 2 true PersonAuthorship 86431705 /api/authorship/86431705 1 0.33333334 true false Author 10061376 /api/author/10061376 Keeley Aaron Brian true 10061376 true Keeley A. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 86431706 /api/authorship/86431706 2 0.33333334 false false Author 10042926 /api/author/10042926 Ábrányi-Balogh Péter true 10042926 true Abranyi-Balogh P. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 86431707 /api/authorship/86431707 3 0.33333334 false true true Author 10001451 /api/author/10001451 Keserű György Miklós true 10001451 true Keseru G. M. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PublicationIdentifier 15485925 /api/publicationidentifier/15485925 PlainSource 6 /api/publicationsource/6 PublicationSourceType 10001 /api/publicationsourcetype/10001 true true true DOI DOI https://doi.org/@@@ true true 6 true GOLD true IDENTICAL 10.1039/c8md00327k https://doi.org/10.1039/c8md00327k false true PublicationIdentifier 15485924 /api/publicationidentifier/15485924 PlainSource 1 /api/publicationsource/1 PublicationSourceType 10003 /api/publicationsourcetype/10003 false true true WoS WoS https://www.webofscience.com/wos/woscc/full-record/@@@ true true 1 true IDENTICAL 000459510800007 https://www.webofscience.com/wos/woscc/full-record/000459510800007 false true PublicationIdentifier 18496781 /api/publicationidentifier/18496781 PlainSource 3 /api/publicationsource/3 PublicationSourceType 10003 /api/publicationsourcetype/10003 false true true Scopus Scopus http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-@@@ true true 3 true IDENTICAL 85062232704 http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85062232704 false true PublicationIdentifier 15125812 /api/publicationidentifier/15125812 PlainSource 40 /api/publicationsource/40 PublicationSourceType 10006 /api/publicationsourcetype/10006 true true true Egyéb URL Other URL @@@ true true 40 true http://pubs.rsc.org/en/Content/ArticleLanding/2018/MD/C8MD00327K http://pubs.rsc.org/en/Content/ArticleLanding/2018/MD/C8MD00327K false true Classification 12125 /api/classification/12125 true true Classification 10545 /api/classification/10545 true true Classification 10398 /api/classification/10398 true true Classification 10293 /api/classification/10293 true true SjrRating 10872192 /api/sjrrating/10872192 48 0.24 journal RatingType 10002 /api/ratingtype/10002 sjr true true ClassificationExternal 3003 /api/classificationexternal/3003 true 3003 true Q1 DIRECT true true /api/publication/30590806 <div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10061376"><a href="/gui2/?type=authors&mode=browse&sel=10061376" target="_blank">Keeley A. (<span class="authorship-author-name">Keeley Aaron Brian</span> <span class="authorAux-mtmt"> kémiai tudományok</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Abranyi-Balogh P. (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keseru G. M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;30590806" target="_blank">Design and characterization of a heterocyclic electrophilic fragment library for the discovery of cysteine-targeted covalent inhibitors</a></div> <div> <span class="journal-title">MEDCHEMCOMM</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/2040-2503">2040-2503</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/2040-2511">2040-2511</a>)</span>: <span class="journal-volume">10</span> <span class="journal-issue">2</span> <span class="page"> pp 263-267 </span> <span class="year">(2019)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:blue" title="10.1039/c8md00327k" target="_blank" href="https://doi.org/10.1039/c8md00327k"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000459510800007" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000459510800007"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85062232704" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85062232704"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:black" title="http://pubs.rsc.org/en/Content/ArticleLanding/2018/MD/C8MD00327K" target="_blank" href="http://pubs.rsc.org/en/Content/ArticleLanding/2018/MD/C8MD00327K"> Other URL </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Pharmaceutical Science&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q2</div> <div class="journal-subject">Journal subject: Scopus - Organic Chemistry&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q2</div> <div class="journal-subject">Journal subject: Scopus - Pharmacology&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q2</div> <div class="journal-subject">Journal subject: Scopus - Biochemistry&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q3</div> <div class="journal-subject">Journal subject: Scopus - Molecular Medicine&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q3</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 64</span> | Independent citation: 56 | Self citation: 8 | Unknown citation: 0 | Number of citations in WoS: 64 | Number of citations in Scopus:&nbsp;43 | WoS/Scopus assigned:&nbsp;64 | Number of citations with DOI:&nbsp;64 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;30590806&sort=publishedYear,desc&sort=title"> Number of cited publications: 2 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 30590806</span> | <span class="status-data status-VALIDATED"> Validated </span> Core Citing | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">WoS XML</span> </div> <div class="lastModified">Last Modified: 2024.11.12. 11:18 Margit Suchanek-Lukács (Admin 3, admin) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> </div></div> JournalArticle 30334217 VALIDATED true Funding Agency and Grant Number: National Brain Research Program [KTIA NAP_13, 2017-1.2.1-NKP-2017-00002]; MSCA ETN FRAGNET [675899]; Hungarian Science Foundation OTKA [K116904]; Hungarian Academy of Sciences postdoctoral fellowship; Slovenian Research Agency [P4-0127, P1-0208, L1-6745]\n Funding text: This study was primarily supported by the National Brain Research Program grants (projects KTIA NAP_13 and project 2017-1.2.1-NKP-2017-00002) and MSCA ETN FRAGNET (project 675899) grant to G.M. Keseru. The project was also funded by the Hungarian Science Foundation OTKA (project K116904) and Hungarian Academy of Sciences postdoctoral fellowship to P. Abranyi-Balogh and Bolyai fellowship to K. Horvati. Additional support was provided by the Slovenian Research Agency (projects P4-0127, P1-0208 and L1-6745).\n Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt 2, Budapest, H-1117, Hungary MS Metabolomics Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt 2, Budapest, H-1117, Hungary Faculty of Pharmacy, University of Ljubljana, Aškerčeva cesta 7, Ljubljana, SI-1000, Slovenia Chemical Biology Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt 2, Budapest, H-1117, Hungary Equipe Enveloppes Bactériennes et Antibiotiques, Institut de Biologie Intégrative de la Cellule (I2BC) UMR 9198 CEA-CNRS-UPSud, Université Paris-Sud, Bâtiment 430, ORSAY Cedex, F-91405, France School of Life Sciences, University of Warwick, Gibbet Hill Road, Coventry, West Midlands CV4 7AL, United Kingdom MTA-ELTE Research Group of Peptide Chemistry, Hungarian Academy of Sciences, Eötvös Loránd University, Budapest, H-1117, Hungary Export Date: 3 January 2019 CODEN: EJMCA Correspondence Address: Keserű, G.M.; Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt 2, Hungary; email: keseru.gyorgy@ttk.mta.hu Chemicals/CAS: cysteine, 4371-52-2, 52-89-1, 52-90-4; glutathione, 70-18-8 Funding details: Hungarian Science Foundation, K116904 Funding details: Javna Agencija za Raziskovalno Dejavnost RS, ARRS, L1-6745 Funding details: Javna Agencija za Raziskovalno Dejavnost RS, ARRS, P1-0208 Funding details: Javna Agencija za Raziskovalno Dejavnost RS, ARRS, P4-0127 Funding details: Magyar Tudományos Akadémia, MTA Funding details: 2017-1.2.1-NKP-2017-00002 Funding details: KTIA NAP_13 Funding details: 675899 Funding details: University of York Funding details: Universitat de Barcelona, UB Funding details: GlaxoSmithKline, GSK Funding text 1: This study was primarily supported by the National Brain Research Program grants (projects KTIA NAP_13 and project 2017-1.2.1-NKP-2017-00002 ) and MSCA ETN FRAGNET (project 675899 ) grant to G. M. Keserű. The project was also funded by the Hungarian Science Foundation OTKA (project K116904 ) and Hungarian Academy of Sciences postdoctoral fellowship to P. Ábrányi-Balogh and Bolyai fellowship to K. Horváti. Additional support was provided by the Slovenian Research Agency (projects P4-0127 , P1-0208 and L1-6745 ). Funding text 2: We thank I. Pápai (RCNS, Hungary), D. Menyhárd (ELTE, Hungary), G. Makara (ChemPass, Hungary), M. M. Hann (GlaxoSmithKline, UK), X. Barril (University of Barcelona, Spain) and R. Hubbard (University of York, UK) for their comments on the manuscript. Appendix A 0 false 2026-09-24T12:54:53.217+0000 2020-12-06T02:05:04.210+0000 2018-11-30T07:48:26.914+0000 true 10030548 Lövei Anett /api/admin/10030548 Admin true 10030548 2025-09-01T09:38:22.755+0000 2019-12-17T15:12:56.342+0000 true 10068805 Bajusz Dávid /api/admin/10068805 Admin true Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi Gusztáv true true 2024-10-17T16:35:19.342+0000 true false true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle true 10000059 Article true 24 24 /api/publicationtype/24 PublicationType 1 true 24 JournalArticle /api/subtype/10000059 Szakcikk SubType 101 true 10000059 true 1 /api/category/1 Category true 1 Abranyi-Balogh, Peter A road map for prioritizing warheads for cysteine targeting covalent inhibitors true true /api/journal/1507 REVIEWED true false 1507 false 1507 true 0223-5234 1768-3254 Journal FOREIGN 160 94 107 94 14 2018 Targeted covalent inhibitors have become an integral part of a number of therapeutic protocols and are the subject of intense research. The mechanism of action of these compounds involves the formation of a covalent bond with protein nucleophiles, mostly cysteines. Given the abundance of cysteines in the proteome, the specificity of the covalent inhibitors is of utmost importance and requires careful optimization of the applied warheads. In most of the cysteine targeting covalent inhibitor programs the design strategy involves incorporating Michael acceptors into a ligand that is already known to bind non-covalently. In contrast, we suggest that the reactive warhead itself should be tailored to the reactivity of the specific cysteine being targeted, and we describe a strategy to achieve this goal. Here, we have extended and systematically explored the available organic chemistry toolbox and characterized a large number of warheads representing different chemistries. We demonstrate that in addition to the common Michael addition, there are other nucleophilic addition, addition-elimination, nucleophilic substitution and oxidation reactions suitable for specific covalent protein modification. Importantly, we reveal that warheads for these chemistries impact the reactivity and specificity of covalent fragments at both protein and proteome levels. By integrating surrogate reactivity and selectivity models and subsequent protein assays, we define a road map to help enable new or largely unexplored covalent chemistries for the optimization of cysteine targeting inhibitors. (C) 2018 Elsevier Masson SAS. All rights reserved. 2018 true true true false true false NONE 2026-09-24 false 111 0 111 85 15 108 110 100 97 109 109 83 83 85 26 0 111 85 111 85 0 3 3 Q1 false 10014805,10011457,10053848,10042926 false false false 2018-12-16T09:55:35.182+0000 2018-11-30T07:50:33.351+0000 Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI); MTA-ELTE Peptidkémiai Kutatócsoport (ELTE / TTK / KI); Műszercentrum (TTK) 8 40 3 17 0 true 10023792 10067876 Language 10002 /api/language/10002 Angol English true 2 true PersonAuthorship 84474161 /api/authorship/84474161 1 0.05882353 true false Author 10042926 /api/author/10042926 Ábrányi-Balogh Péter true 10042926 true Abranyi-Balogh Peter true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474143 /api/authorship/84474143 2 0.05882353 false false Author 10053848 /api/author/10053848 Petri László true 10053848 true Petri Laszlo true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474162 /api/authorship/84474162 3 0.05882353 false false Author 10014805 /api/author/10014805 Imre Timea true 10014805 true Imre Timea true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474145 /api/authorship/84474145 4 0.05882353 false false Szijj Peter true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474163 /api/authorship/84474163 5 0.05882353 false false Author 10061377 /api/author/10061377 Scarpino Andrea true 10061377 true Scarpino Andrea true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474147 /api/authorship/84474147 6 0.05882353 false false Hrast Martina true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474148 /api/authorship/84474148 7 0.05882353 false false Mitrovic Ana true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474149 /api/authorship/84474149 8 0.05882353 false false Fonovic Ursa Petar true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474150 /api/authorship/84474150 9 0.05882353 false false Author 10011457 /api/author/10011457 Németh Krisztina true 10011457 true Nemeth Krisztina true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474151 /api/authorship/84474151 10 0.05882353 false false Barreteau Helene true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474152 /api/authorship/84474152 11 0.05882353 false false Roper David I. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474164 /api/authorship/84474164 12 0.05882353 false false Author 10003508 /api/author/10003508 Horváti Kata true 10003508 true Horvati Kata true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474165 /api/authorship/84474165 13 0.05882353 false false Author 10006039 /api/author/10006039 Ferenczy György true 10006039 true Ferenczy Gyorgy G. true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474155 /api/authorship/84474155 14 0.05882353 false false Kos Janko true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474156 /api/authorship/84474156 15 0.05882353 false false Ilas Janez true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474157 /api/authorship/84474157 16 0.05882353 false false true Gobec Stanislav true false false AuthorshipType 1 /api/authorshiptype/1 0 true 0 true false true PersonAuthorship 84474166 /api/authorship/84474166 17 0.05882353 false true true Author 10001451 /api/author/10001451 Keserű György Miklós true 10001451 true Keseru Gyorgy M. true false false AuthorshipType 1 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src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Abranyi-Balogh Peter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10053848"><a href="/gui2/?type=authors&mode=browse&sel=10053848" target="_blank">Petri Laszlo (<span class="authorship-author-name">Petri László</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10014805"><a href="/gui2/?type=authors&mode=browse&sel=10014805" target="_blank">Imre Timea (<span class="authorship-author-name">Imre Timea</span> <span class="authorAux-mtmt"> Tömegspektrometria</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/Instrumentation Center</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Szijj Peter </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10061377"><a href="/gui2/?type=authors&mode=browse&sel=10061377" target="_blank">Scarpino Andrea (<span class="authorship-author-name">Scarpino Andrea</span> <span class="authorAux-mtmt"> kémiai tudományok</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Hrast Martina </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Mitrovic Ana </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Fonovic Ursa Petar </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10011457"><a href="/gui2/?type=authors&mode=browse&sel=10011457" target="_blank">Nemeth Krisztina (<span class="authorship-author-name">Németh Krisztina</span> <span class="authorAux-mtmt"> Kapilláris elektroforézis</span>) </a> </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Barreteau Helene </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Roper David I. </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10003508"><a href="/gui2/?type=authors&mode=browse&sel=10003508" target="_blank">Horvati Kata (<span class="authorship-author-name">Horváti Kata</span> <span class="authorAux-mtmt"> Szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Eötvös Loránd University">ELTE</span>/<span title="Faculty of Science">ELU FoS</span>/<span title="Insititute of Chemistry">IC</span>/HAS-ELTE Research Group of Peptide Chemistry</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10006039"><a href="/gui2/?type=authors&mode=browse&sel=10006039" target="_blank">Ferenczy Gyorgy G. (<span class="authorship-author-name">Ferenczy György</span> <span class="authorAux-mtmt"> Elméleti kémia, gyógyszerkutatás</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Kos Janko </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Ilas Janez </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Gobec Stanislav ✉ </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keseru Gyorgy M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="MTA Research Centre for Natural Sciences">MTA TTK</span>/<span title="Institute of Organic Chemistry">IOC</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;30334217" target="_blank">A road map for prioritizing warheads for cysteine targeting covalent inhibitors</a></div> <div> <span class="journal-title">EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/0223-5234">0223-5234</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1768-3254">1768-3254</a>)</span>: <span class="journal-volume">160</span> <span class="page"> pp 94-107 </span> <span class="year">(2018)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Language: English | </span> <span class="identifiers"> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="10.1016/j.ejmech.2018.10.010" target="_blank" href="https://doi.org/10.1016/j.ejmech.2018.10.010"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000450383500008" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000450383500008"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85054770415" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85054770415"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="30321804" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=30321804&dopt=Abstract"> PubMed </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Journal subject: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Medicine (miscellaneous)&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Organic Chemistry&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> <div class="journal-subject">Journal subject: Scopus - Pharmacology&nbsp;&nbsp;&nbsp;Rank:&nbsp;Q1</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="" class="citingPub-count">Citing papers: 111</span> | Independent citation: 85 | Self citation: 26 | Unknown citation: 0 | Number of citations in WoS: 100 | Number of citations in Scopus:&nbsp;97 | WoS/Scopus assigned:&nbsp;109 | Number of citations with DOI:&nbsp;110 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;30334217&sort=publishedYear,desc&sort=title"> Number of cited publications: 3 </a> </div> <div class="mtid"><span class="long-pub-mtid">Publication: 30334217</span> | <span class="status-data status-VALIDATED"> Validated </span> Core Citing | <span class="type-subtype">Journal Article ( Article ) </span> | <span class="pub-category">Scientific</span> | <span class="publication-sourceOfData">WoS (savedrecs.txt, 2018-11-30)</span> </div> <div class="lastModified">Last Modified: 2020.12.06. 03:05 import WoS (admin) </div> <div class="lockedBy">Centrally managed 2024.10.17. 18:35 Margit Suchanek-Lukács (Admin 3, admin) Gusztáv Ladányi (MTMT API user, admin) </div> <pre class="comment" style="margin-top: 0; margin-bottom: 0;"><u>Comments</u>: Funding Agency and Grant Number: National Brain Research Program [KTIA NAP_13, 2017-1.2.1-NKP-2017-00002]; MSCA ETN FRAGNET [675899]; Hungarian Science Foundation OTKA [K116904]; Hungarian Academy of Sciences postdoctoral fellowship; Slovenian Research Agency [P4-0127, P1-0208, L1-6745]\n Funding text: This study was primarily supported by the National Brain Research Program grants (projects KT...</pre> </div></div>