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TitleFragment-based discovery of new highly substituted 1H-pyrrolo[2,3-b]- and 3H-imidazolo[4,5-b]-pyridines as focal adhesion kinase inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 1160-1170, Year 2013
Publish dateAug 29, 2012 (structure data deposition date)
AuthorsHeinrich, T. / Seenisamy, J. / Emmanuvel, L. / Kulkarni, S.S. / Bomke, J. / Rohdich, F. / Greiner, H. / Esdar, C. / Krier, M. / Gradler, U. / Musil, D.
External linksJ. Med. Chem. / PubMed:23294348
MethodsX-ray diffraction
Resolution1.95 - 2.4 Å
Structure data

PDB-4gu6:
FOCAL ADHESION KINASE CATALYTIC DOMAIN IN COMPLEX WITH N-{3-[(5-Cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-ylamino)- methyl]-pyridin-2-yl}-N-methyl-methanesulfonamide
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4gu9:
Focal adhesion kinase catalytic domain in complex with (2-Fluoro-phenyl)-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-10N:
N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide

ChemComp-HOH:
WATER

ChemComp-4GU:
N-(2-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / Protein tyrosine kinase / ATP binding / TRANSFERASE-TRANSFERASE INHIBITOR complex / TRANSFERASE

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