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J Med Chem. 2008 Mar 27;51(6):1972-5. doi: 10.1021/jm701248t. Epub 2008 Feb 22.

Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase.

Author information

1
Vertex Pharmaceuticals Incorporated, 130 Waverly Street, Cambridge, MA 02139, USA. al_pierce@vrtx.com

Abstract

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.

PMID:
18290603
DOI:
10.1021/jm701248t
[Indexed for MEDLINE]

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