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TitleTetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 3806-3816, Year 2015
Publish dateSep 26, 2014 (structure data deposition date)
AuthorsBurch, J.D. / Barrett, K. / Chen, Y. / DeVoss, J. / Eigenbrot, C. / Goldsmith, R. / Ismaili, M.H. / Lau, K. / Lin, Z. / Ortwine, D.F. ...Burch, J.D. / Barrett, K. / Chen, Y. / DeVoss, J. / Eigenbrot, C. / Goldsmith, R. / Ismaili, M.H. / Lau, K. / Lin, Z. / Ortwine, D.F. / Zarrin, A.A. / McEwan, P.A. / Barker, J.J. / Ellebrandt, C. / Kordt, D. / Stein, D.B. / Wang, X. / Hu, B. / Xu, X. / Yuen, P.W. / Zhang, Y. / Pei, Z.
External linksJ. Med. Chem. / PubMed:25844760
MethodsX-ray diffraction
Resolution2.1 Å
Structure data

PDB-4rfm:
ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-3P6:
(4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide

ChemComp-HOH:
WATER

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

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