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TitleDiscovery and Preclinical Characterization of BIIB091, a Reversible, Selective BTK Inhibitor for the Treatment of Multiple Sclerosis.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 1206-1224, Year 2022
Publish dateFeb 20, 2021 (structure data deposition date)
AuthorsHopkins, B.T. / Bame, E. / Bajrami, B. / Black, C. / Bohnert, T. / Boiselle, C. / Burdette, D. / Burns, J.C. / Delva, L. / Donaldson, D. ...Hopkins, B.T. / Bame, E. / Bajrami, B. / Black, C. / Bohnert, T. / Boiselle, C. / Burdette, D. / Burns, J.C. / Delva, L. / Donaldson, D. / Grater, R. / Gu, C. / Hoemberger, M. / Johnson, J. / Kapadnis, S. / King, K. / Lulla, M. / Ma, B. / Marx, I. / Magee, T. / Meissner, R. / Metrick, C.M. / Mingueneau, M. / Murugan, P. / Otipoby, K.L. / Polack, E. / Poreci, U. / Prince, R. / Roach, A.M. / Rowbottom, C. / Santoro, J.C. / Schroeder, P. / Tang, H. / Tien, E. / Zhang, F. / Lyssikatos, J.
External linksJ. Med. Chem. / PubMed:34734694
MethodsX-ray diffraction
Resolution1.53 - 1.69 Å
Structure data

PDB-7lty:
Bruton's tyrosine kinase in complex with compound 23
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-7ltz:
Bruton's tyrosine kinase in complex with compound 51
Method: X-RAY DIFFRACTION / Resolution: 1.53 Å

Chemicals

ChemComp-YD7:
~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide

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

ChemComp-HOH:
WATER

ChemComp-YDA:
1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide

ChemComp-DTT:
2,3-DIHYDROXY-1,4-DITHIOBUTANE

ChemComp-ACT:
ACETATE ION

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

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