Based on previous studies on 1YET as heat shock protein (Hsp90), we explored the pharmacophoric features of geldanamycin co-cystallized in ATPase binding site of Hsp90 (1YET). The best phamacophore was selected and used as a searching tool to explore the national cancer institute (NCI) database. The captured hits were mapped on successful hypotheses and the best fitted compounds were selected. The inhibition of ATPase activity of Hsp90 was measured and expressed as percentage of inhibition. Compounds 1 and 2 showed 41.6% and 36.3% inhibition respectively. The captured hits were diverse with novel scaffold as Hsp90 inhibitors.
