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pubmed-article:19604696pubmed:abstractTextProtein 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 (IC(50)=1.5 microM) with a novel scaffold. The experimentally validated inhibitor represents the starting point for an optimization program.lld:pubmed
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pubmed-article:19604696pubmed:dateRevised2009-11-19lld:pubmed
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pubmed-article:19604696pubmed:year2009lld:pubmed
pubmed-article:19604696pubmed:articleTitleDiscovery of a novel protein kinase B inhibitor by structure-based virtual screening.lld:pubmed
pubmed-article:19604696pubmed:affiliationTorrey Pines Institute for Molecular Studies, Port St Lucie, FL 34987, USA. jmedina@tpims.orglld:pubmed
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pubmed-article:19604696pubmed:publicationTypeResearch Support, Non-U.S. Gov'tlld:pubmed
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