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

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Pierce AC, Jacobs M, Stuver-Moody C

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

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

PubMed ID

18290603 [ View in PubMed

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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.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
2,3-diphenyl-1H-indole-7-carboxylic acid	Serine/threonine-protein kinase pim-1	Ki (nM)	550	7.6	30	Details
4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine	Serine/threonine-protein kinase pim-1	Ki (nM)	91	7.6	30	Details
N-cyclohexyl-3-[3-(trifluoromethyl)phenyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine	Serine/threonine-protein kinase pim-1	Ki (nM)	11	7.6	30	Details