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TitleUtilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 44, Page 116275-116275, Year 2021
Publish dateJun 4, 2021 (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. / Gua, C. / Liu, Y. / Lulla, M. / Marcotte, D. / Marx, I. / McDowell, B. / Mertsching, E. / Negrou, E. / Romanowski, M.J. / Scott, D. / Silvian, L. / Yang, W. / Zhong, M.
External linksBioorg. Med. Chem. / PubMed:34314938
MethodsX-ray diffraction
Resolution1.5 - 2.05 Å
Structure data

PDB-7n4q:
Bruton's tyrosine kinase in complex with compound 45
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-7n4r:
Bruton's tyrosine kinase in complex with compound 21
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-7n4s:
Bruton's tyrosine kinase in complex with compound 65
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-0B9:
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

ChemComp-HOH:
WATER

ChemComp-0BG:
N-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-0B0:
(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one

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

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