Docking Study Yields Four Novel Inhibitors of the Protooncogene Pim-1 Kinase
Copyright policy )Docking Study Yields Four Novel Inhibitors of the Protooncogene Pim-1 Kinase
To supplement the hits from a high throughput screen, docking was performed against Pim-1 kinase. Glide docking was augmented with a filter to require traditional or aromatic CH..O hydrogen bonds to the kinase hinge. Four diverse actives, of 96 molecules assayed, had K(i) values between 0.091 and 4.5 microM. This gives a 14-fold enrichment over the earlier HTS run, and the two crystal structures solved confirmed the binding modes predicted by docking.
- D-2 Incorporated (United States) United States
- Vertex Pharmaceuticals (United States) United States
Models, Molecular, Structure-Activity Relationship, Molecular Structure, Proto-Oncogene Proteins c-pim-1, Drug Design, Humans, Computer Simulation, Stereoisomerism, Ligands, Protein Kinase Inhibitors
Models, Molecular, Structure-Activity Relationship, Molecular Structure, Proto-Oncogene Proteins c-pim-1, Drug Design, Humans, Computer Simulation, Stereoisomerism, Ligands, Protein Kinase Inhibitors
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