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TitleFragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
Journal, issue, pagesACS Med Chem Lett, Vol. 3, Page 445-449, Year 2012
Publish dateMay 15, 2012 (structure data deposition date)
AuthorsCho, Y.S. / Angove, H. / Brain, C. / Chen, C.H. / Cheng, H. / Cheng, R. / Chopra, R. / Chung, K. / Congreve, M. / Dagostin, C. ...Cho, Y.S. / Angove, H. / Brain, C. / Chen, C.H. / Cheng, H. / Cheng, R. / Chopra, R. / Chung, K. / Congreve, M. / Dagostin, C. / Davis, D.J. / Feltell, R. / Giraldes, J. / Hiscock, S.D. / Kim, S. / Kovats, S. / Lagu, B. / Lewry, K. / Loo, A. / Lu, Y. / Luzzio, M. / Maniara, W. / McMenamin, R. / Mortenson, P.N. / Benning, R. / O'Reilly, M. / Rees, D.C. / Shen, J. / Smith, T. / Wang, Y. / Williams, G. / Woolford, A.J. / Wrona, W. / Xu, M. / Yang, F. / Howard, S.
External linksACS Med Chem Lett / PubMed:24900493
MethodsX-ray diffraction
Resolution2.31 - 2.7 Å
Structure data

PDB-4aua:
Liganded X-ray crystal structure of cyclin dependent kinase 6 (CDK6)
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-4ez5:
CDK6 (monomeric) in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

Chemicals

ChemComp-4AU:
1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone

ChemComp-HOH:
WATER

ChemComp-0RS:
{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / TRANSFERASE/TRANSFERASE INHIBITOR / Protein Kinase / ATP Binding / TRANSFERASE-TRANSFERASE INHIBITOR complex

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