Bibliographic Details
| Title: |
Structure-based drug design to the discovery of new 2-aminothiazole CDK2 inhibitors |
| Authors: |
Vulpetti, Anna1 anna.vulpetti@nervianoms.com, Casale, Elena1, Roletto, Fulvia2, Amici, Raffaella1, Villa, Manuela1, Pevarello, Paolo1 |
| Source: |
Journal of Molecular Graphics & Modelling. Mar2006, Vol. 24 Issue 5, p341-348. 8p. |
| Subjects: |
Cyclin-dependent kinases, Drug design, Hypoglycemic agents, Drug development |
| Abstract: |
Abstract: N-(5-Bromo-1,3-thiazol-2-yl)butanamide (compound 1) was found active (IC50 =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, IC50 =20nM). The syntheses, structure-based analog design, kinases inhibition data and X-ray crystallographic structures of CDK2/inhibitor complexes are reported. [Copyright &y& Elsevier] |
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| Database: |
Engineering Source |
