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Hoffmann, R. A wiki for the life sciences where authorship matters. Nature Genetics (2008)
 
 
 

Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors.

N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC(50)=808nM) in a high throughput screening (HTS) for CDK2 inhibitors. By exploiting crystal structures of several complexes between CDK2 and inhibitors and applying structure-based drug design (SBDD), we rapidly discovered a very potent and selective CDK2 inhibitor 4-[(5-isopropyl-1,3-thiazol-2-yl)amino] benzenesulfonamide (compound 4, IC(50)=20nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported.[1]

References

  1. Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors. Vulpetti, A., Casale, E., Roletto, F., Amici, R., Villa, M., Pevarello, P. J. Mol. Graph. Model. (2006) [Pubmed]
 
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