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Bioorg Med Chem Lett. 2003 Dec 15;13(24):4355-9.

Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI).

Author information

1
Biogen Inc, 12 Cambridge Center, Cambridge, MA 02142, USA. juswinder_singh@biogen.com

Erratum in

  • Bioorg Med Chem Lett. 2004 Jun 7;14(11):2991.

Abstract

We describe the discovery, using shape-based virtual screening, of a potent, ATP site-directed inhibitor of the TbetaRI kinase, an important and novel drug target for fibrosis and cancer. The first detailed report of a TbetaRI kinase small molecule co-complex confirms the predicted binding interactions of our small molecule inhibitor, which stabilizes the inactive kinase conformation. Our results validate shape-based screening as a powerful tool to discover useful leads against a new drug target.

PMID:
14643325
[Indexed for MEDLINE]

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