Docking studies of sulphamate inhibitors of estrone sulphatase in human carbonic anhydrase II.
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.
Vicker
Nigel
N
Medicinal Chemistry, Department of Pharmacy and Pharmacology and Sterix Ltd, University of Bath, Bath BA2 7AY, UK.
Ho
Yaikat
Y
Robinson
James
J
Woo
Lawrence L W
LL
Purohit
Atul
A
Reed
Michael J
MJ
Potter
Barry V L
BV
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
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