ERβ ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERβ selectivity

RE Mewshaw, RJ Edsall, C Yang…

Index: Mewshaw, Richard E.; Edsall Jr., Richard J.; Yang, Cuijian; Manas, Eric S.; Xu, Zhang B.; Henderson, Ruth A.; Keith Jr., James C.; Harris, Heather A. Journal of Medicinal Chemistry, 2005 , vol. 48, # 12 p. 3953 - 3979

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Citation Number: 127

Abstract

The 2-phenylnaphthalene scaffold was explored as a simplified version of genistein in order to identify ER selective ligands. With the aid of docking studies, positions 1, 4, and 8 of the 2- phenylnaphthalene template were predicted to be the most potentially influential positions to enhance ER selectivity using two different binding orientations. Both orientations have the phenol moiety mimicking the A-ring of genistein. Several compounds predicted to adopt ...