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Directed discovery of agents targeting the Met tyrosine kinase domain by virtual screening.

Abstract：

:Hepatocyte growth factor (HGF) is an important regulator of normal development and homeostasis, and dysregulated signaling through the HGF receptor, Met, contributes to tumorigenesis, tumor progression, and metastasis in numerous human malignancies. The development of selective small-molecule inhibitors of oncogenic tyrosine kinases (TK) has led to well-tolerated, targeted therapies for a growing number of cancer types. To identify selective Met TK inhibitors, we used a high-throughput virtual screen of the 13.5 million compound ChemNavigator database to find compounds most likely to bind to the Met ATP binding site and to form several critical interactions with binding site residues predicted to stabilize the kinase domain in its inactive conformation. Subsequent biological screening of 70 in silico hit structures using cell-free and intact cell assays identified three active compounds with micromolar IC(50) values. The predicted binding modes and target selectivity of these compounds are discussed and compared to other known Met TK inhibitors.

journal_name

J Med Chem

journal_title

Journal of medicinal chemistry

authors

Peach ML,Tan N,Choyke SJ,Giubellino A,Athauda G,Burke TR Jr,Nicklaus MC,Bottaro DP

doi

10.1021/jm800791f

subject

Has Abstract

pub_date

2009-02-26 00:00:00

pages

943-51

issue

4

eissn

0022-2623

issn

1520-4804

pii

10.1021/jm800791f

journal_volume

52

pub_type

杂志文章

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