Discovery of a novel protein kinase B inhibitor by structure-based virtual screening.

@article{MedinaFranco2009DiscoveryOA,
  title={Discovery of a novel protein kinase B inhibitor by structure-based virtual screening.},
  author={Jos{\'e} L. Medina-Franco and Marc A. Giulianotti and Yongping Yu and Liangliang Shen and Libo Yao and Narender Singh},
  journal={Bioorganic & medicinal chemistry letters},
  year={2009},
  volume={19 16},
  pages={4634-8}
}
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 (IC(50)=1.5 microM) with a novel scaffold. The experimentally validated inhibitor represents the… CONTINUE READING

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