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TitleDiscovery and structure-activity relationship of 3-aminopyrid-2-ones as potent and selective interleukin-2 inducible T-cell kinase (Itk) inhibitors
Journal, issue, pagesJ. Med. Chem., Vol. 54, Page 2341-2350, Year 2011
Publish dateJan 25, 2011 (structure data deposition date)
AuthorsCharrier, J.D. / Miller, A. / Kay, D.P. / Brenchley, G. / Twin, H.C. / Collier, P.N. / Ramaya, S. / Keily, S.B. / Durrant, S.J. / Knegtel, R.M. ...Charrier, J.D. / Miller, A. / Kay, D.P. / Brenchley, G. / Twin, H.C. / Collier, P.N. / Ramaya, S. / Keily, S.B. / Durrant, S.J. / Knegtel, R.M. / Tanner, A.J. / Brown, K. / Curnock, A.P. / Jimenez, J.M.
External linksJ. Med. Chem. / PubMed:21391610
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-3qgw:
Crystal Structure of ITK kinase bound to an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3qgy:
Crystal structure of ITK inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-PQC:
3-[(8-phenylthieno[2,3-h]quinazolin-2-yl)amino]benzenesulfonamide

ChemComp-L7A:
N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)benzamide

ChemComp-HOH:
WATER

ChemComp-L7O:
N-{5-[2-(methylamino)pyrimidin-4-yl]-2-oxo-1,2-dihydropyridin-3-yl}-4-(piperidin-1-yl)benzamide

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

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