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. Author manuscript; available in PMC: 2012 Jan 6.
Published in final edited form as: ChemMedChem. 2010 Aug 2;5(8):1259–1271. doi: 10.1002/cmdc.201000157

Figure 5.

Figure 5

Examples of pharmacophore queries used for database filtering. Protein-based pharmacophore models were manually derived from the ATP-binding site. The features are colored green for H-bond donors, magenta for H-bond acceptors, light-blue for lipophilic features, dark-blue for negative ionizable features and red for positive ionizable features. (A) Best fit of standard CDK-inhibitor Indirubin-5-sulfonate in one of the derived pharmacophore models. (B) Best fit of one identified lead (Benzimidazole, BES252034) in one of the derived pharmacophore models.