Document Report Card

ID: ALA1153818

Journal: J Med Chem

Title: Integration of ligand and structure-based virtual screening for the identification of the first dual targeting agent for heat shock protein 90 (Hsp90) and tubulin.

Authors: Knox AJ, Price T, Pawlak M, Golfis G, Flood CT, Fayne D, Williams DC, Meegan MJ, Lloyd DG.

Abstract: We describe the discovery of a novel indazole-based scaffold that represents the "first-in-class" dual Hsp90/tubulin binding compound. Individual known ligands for both targets shared similar 3',4',5'-trimethoxyphenyl cores, and from this it was hypothesized that application of an integrated ligand and structure-based virtual screening (VS) workflow could yield a single scaffold with dual binding affinity. Following validation of the VS protocol, we successfully identified a novel dual inhibitor, sourced from a commercial screening collection of 160 000 compounds.

CiteXplore: 19331414

DOI: 10.1021/jm801569z