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

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

  • Bioorg Med Chem Lett. 2003 Dec 15;13(24):4355-9. doi: 10.1016/j.bmcl.2003.09.028.
Juswinder Singh 1,  Claudio E Chuaqui,  P Ann Boriack-Sjodin,  Wen Cherng Lee,  Timothy Pontz,  Michael J Corbley,  H-Kam Cheung,  Robert M Arduini,  Jonathan N Mead,  Miki N Newman,  James L Papadatos,  Scott Bowes,  Serene Josiah,  Leona E Ling
Affiliations

Affiliation

  • 1 Biogen Inc, 12 Cambridge Center, Cambridge, MA 02142, USA. juswinder_singh@biogen.com
PMID: 14643325 DOI: 10.1016/j.bmcl.2003.09.028
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.

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