On the basis of the crystal structure of the Hsp90-Cdc37 complex (PDB ID: 2K5B and 1US7), we used critical residues, including E47 and Q133, on Hsp90 to predict the potential binding site. Then, grid-based ligand docking was performed using energetics (Glide) software (Schrödinger suite 2009, v5.5) through cascade docking, including standard precision docking, extra precision docking, and MM/GBSA rescore. The 33 compounds with the top-ranked scores and ideal binding features were purchased from a commercial compound database for experiments.

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