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TitleDiscovery of JNJ-64264681: A Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 14326-14336, Year 2022
Publish dateAug 15, 2022 (structure data deposition date)
AuthorsTichenor, M.S. / Wiener, J.J.M. / Rao, N.L. / Bacani, G.M. / Wei, J. / Pooley Deckhut, C. / Barbay, J.K. / Kreutter, K.D. / Chang, L. / Clancy, K.W. ...Tichenor, M.S. / Wiener, J.J.M. / Rao, N.L. / Bacani, G.M. / Wei, J. / Pooley Deckhut, C. / Barbay, J.K. / Kreutter, K.D. / Chang, L. / Clancy, K.W. / Murrey, H.E. / Wang, W. / Ahn, K. / Huber, M. / Rex, E. / Coe, K.J. / Wu, J. / Rui, H. / Sepassi, K. / Gaudiano, M. / Bekkers, M. / Cornelissen, I. / Packman, K. / Seierstad, M. / Xiouras, C. / Bembenek, S.D. / Alexander, R. / Milligan, C. / Balasubramanian, S. / Lebsack, A.D. / Venable, J.D. / Philippar, U. / Edwards, J.P. / Hirst, G.
External linksJ. Med. Chem. / PubMed:36314537
MethodsX-ray diffraction
Resolution1.904 Å
Structure data

PDB-8e2m:
Bruton's tyrosine kinase (BTK) with compound 13
Method: X-RAY DIFFRACTION / Resolution: 1.904 Å

Chemicals

ChemComp-UB6:
(5P)-5-[4-methyl-6-(2-methylpropyl)pyridin-3-yl]-4-oxo-N-[(1R,2S)-2-propanamidocyclopentyl]-4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / PROTEIN KINASE / INHIBITOR / COVALENT / TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX

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