Successful shape-based virtual screening: the discovery of a potent inhibitor of the type I TGFbeta receptor kinase (TbetaRI).
Article Details
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Singh J, Chuaqui CE, Boriack-Sjodin PA, Lee WC, Pontz T, Corbley MJ, Cheung HK, Arduini RM, Mead JN, Newman MN, Papadatos JL, Bowes S, Josiah S, Ling LE
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.
- PubMed ID
- 14643325 [ View in PubMed]
- 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.
DrugBank Data that Cites this Article
- Binding Properties
Drug Target Property Measurement pH Temperature (°C) 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline TGF-beta receptor type-1 IC 50 (nM) 27000 N/A N/A Details 4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline TGF-beta receptor type-1 Kd (nM) 5 N/A N/A Details