title: Docking studies of sulphamate inhibitors of estrone sulphatase in human carbonic anhydrase II.
abstract: We describe the docking of selected steroidal and non-steroidal estrone sulphatase inhibitors, including the Phase I clinical trial candidate 667COUMATE (6), into the active site of human carbonic anhydrase II (hCA II). The docking scores are compared with the inhibition of hCA II and show good correlation with biological activity.
authors.affiliation: Medicinal Chemistry, Department of Pharmacy and Pharmacology and Sterix Ltd, University of Bath, Bath BA2 7AY, UK.
authors.forename: Nigel
authors.initials: N
authors.lastname: Vicker
authors.forename: Yaikat
authors.initials: Y
authors.lastname: Ho
authors.forename: James
authors.initials: J
authors.lastname: Robinson
authors.forename: Lawrence L W
authors.initials: LL
authors.lastname: Woo
authors.forename: Atul
authors.initials: A
authors.lastname: Purohit
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Reed
authors.forename: Barry V L
authors.initials: BV
authors.lastname: Potter
mesh_terms: D001665:Binding Sites; D024402:Carbonic Anhydrase II / Q000037:antagonists & inhibitors* / Q000378:metabolism; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology; D003374:Coumarins / Q000378:metabolism / Q000494:pharmacology; D004970:Estrone / Q000031:analogs & derivatives / Q000378:metabolism / Q000494:pharmacology; D006801:Humans; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D013256:Steroids / Q000737:chemistry / Q000494:pharmacology; D013329:Structure-Activity Relationship; D013379:Substrate Specificity; D013429:Sulfatases / Q000037:antagonists & inhibitors* / Q000378:metabolism; D013449:Sulfonamides / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D013451:Sulfonic Acids
chemical_list: D002257:Carbonic Anhydrase Inhibitors; D003374:Coumarins; D013256:Steroids; D013449:Sulfonamides; D013451:Sulfonic Acids; D004970:Estrone; C520511:irosustat; D013429:Sulfatases; C020121:estrone sulfatase; D024402:Carbonic Anhydrase II