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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.

Type

Journal

Bioorg Med Chem Lett

Publication Date

10/03/2003

Volume

13

Pages

863 - 865

Keywords

Binding Sites, Carbonic Anhydrase II, Carbonic Anhydrase Inhibitors, Coumarins, Estrone, Humans, Inhibitory Concentration 50, Models, Molecular, Steroids, Structure-Activity Relationship, Substrate Specificity, Sulfatases, Sulfonamides, Sulfonic Acids