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Bioorg Med Chem Lett. 2013 May 1;23(9):2590-4. doi: 10.1016/j.bmcl.2013.02.108. Epub 2013 Mar 7.

Structure-based design and optimization of 2-aminothiazole-4-carboxamide as a new class of CHK1 inhibitors.

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1
Merck Research Laboratories, 320 Bent Street, Cambridge, MA 02141, USA. xiaohua.huang@merck.com

Abstract

Drug design efforts in the emerging 2-aminothiazole-4-carboxamide class of CHK1 inhibitors have uncovered specific combinations of key substructures within the molecule; resulting in significant improvements in cell-based activity while retaining a greater than one hundred-fold selectivity against CDK2. The X-ray crystal structure of a complex between compound 39 and the CHK1 protein detailing a 'U-shaped' topology and key interactions with the protein surface at the ATP site is also reported.

PMID:
23535330
DOI:
10.1016/j.bmcl.2013.02.108
[Indexed for MEDLINE]
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