Journal
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
Volume 19, Issue 16, Pages 4634-4638Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmcl.2009.06.078
Keywords
AKT; Cancer; Docking; Molecular similarity
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Funding
- State of Florida, Executive Office of the Governor's Office of Tourism, Trade, and Economic Development
- National Nature Science Foundation of China [30772652]
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Protein kinase B (PKB/AKT) is a promising and attractive therapeutic target in anticancer drug development. Herein, we report the findings of virtual screening for novel ATP-competitive inhibitors of AKT-2 using 2D- and 3D-similarity searching and sequential molecular docking with two crystal structures of AKT-2. Our multistep approach led to the identification of a low micromolar AKT-2 inhibitor (IC50 = 1.5 mu M) with a novel scaffold. The experimentally validated inhibitor represents the starting point for an optimization program. (C) 2009 Elsevier Ltd. All rights reserved.
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