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TitleOptimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens.
Journal, issue, pagesBioorg. Med. Chem., Vol. 27, Page 2905-2913, Year 2019
Publish dateFeb 14, 2019 (structure data deposition date)
AuthorsHopkins, B.T. / Bame, E. / Bell, N. / Bohnert, T. / Bowden-Verhoek, J.K. / Bui, M. / Cancilla, M.T. / Conlon, P. / Cullen, P. / Erlanson, D.A. ...Hopkins, B.T. / Bame, E. / Bell, N. / Bohnert, T. / Bowden-Verhoek, J.K. / Bui, M. / Cancilla, M.T. / Conlon, P. / Cullen, P. / Erlanson, D.A. / Fan, J. / Fuchs-Knotts, T. / Hansen, S. / Heumann, S. / Jenkins, T.J. / Marcotte, D. / McDowell, B. / Mertsching, E. / Negrou, E. / Otipoby, K.L. / Poreci, U. / Romanowski, M.J. / Scott, D. / Silvian, L. / Yang, W. / Zhong, M.
External linksBioorg. Med. Chem. / PubMed:31138459
MethodsX-ray diffraction
Resolution1.72 Å
Structure data

PDB-6nzm:
Brutons tyrosine kinase in complex with compound 50.
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

Chemicals

ChemComp-L9S:
N-[2-fluoro-6-(pyrrolidin-1-yl)phenyl]-N'-{3-[(2R)-1-(2-hydroxyethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]phenyl}urea

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
Keywordstransferase/transferase inhibitor / Brutons tyrosine kinase BTK / TRANSFERASE / transferase-transferase inhibitor complex

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