{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["3(2)"],"submitter":["Liang G"],"pubmed_abstract":["A series of compounds with an amidinothiophene P1 group and a pyrrolidinone-sulphonamide scaffold linker was identified as potent inhibitors of human kallikrein 6 by structure-based virtual screening based on the union accessible binding space of serine proteases. As the first series of potent nonmechanism-based hK6 inhibitors, they may be used as tool compounds for target validation. An X-ray structure of a representative compound complexed with hK6, resolved at a resolution of 1.88 Å, revealed that the amidinothiophene moiety bound in the S1 pocket and the pyrrolidinone-sulphonamide linker projected the aromatic tail into the S' pocket."],"journal":["ACS medicinal chemistry letters"],"pagination":["159-64"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC4025863"],"repository":["biostudies-literature"],"pubmed_title":["Virtual Screening and X-ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group."],"pmcid":["PMC4025863"],"pubmed_authors":["Aldous S","Mehdi S","Giovanni A","McLean LR","Xia T","Merriman G","Pu SF","Liang G","Powers E","Wang R","Kongsamut S","Zhang Y","Gao Z","Morize I","Chen X"],"additional_accession":[]},"is_claimable":false,"name":"Virtual Screening and X-ray Crystallography for Human Kallikrein 6 Inhibitors with an Amidinothiophene P1 Group.","description":"A series of compounds with an amidinothiophene P1 group and a pyrrolidinone-sulphonamide scaffold linker was identified as potent inhibitors of human kallikrein 6 by structure-based virtual screening based on the union accessible binding space of serine proteases. As the first series of potent nonmechanism-based hK6 inhibitors, they may be used as tool compounds for target validation. An X-ray structure of a representative compound complexed with hK6, resolved at a resolution of 1.88 Å, revealed that the amidinothiophene moiety bound in the S1 pocket and the pyrrolidinone-sulphonamide linker projected the aromatic tail into the S' pocket.","dates":{"release":"2012-01-01T00:00:00Z","publication":"2012 Feb","modification":"2025-04-07T11:57:09.575Z","creation":"2019-03-27T01:28:29Z"},"accession":"S-EPMC4025863","cross_references":{"pubmed":["24900446"],"doi":["10.1021/ml200291e"]}}