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TitlePotent, non-covalent reversible BTK inhibitors with 8-amino-imidazo[1,5-a]pyrazine core featuring 3-position bicyclic ring substitutes.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 127390-127390, Year 2020
Publish dateMay 21, 2020 (structure data deposition date)
AuthorsLiu, J. / Guiadeen, D. / Krikorian, A. / Gao, X. / Wang, J. / Babu Boga, S. / Alhassan, A.B. / Yu, W. / Selyutin, O. / Yu, Y. ...Liu, J. / Guiadeen, D. / Krikorian, A. / Gao, X. / Wang, J. / Babu Boga, S. / Alhassan, A.B. / Yu, W. / Selyutin, O. / Yu, Y. / Anand, R. / Xu, J. / Kelly, J. / Duffy, J.L. / Liu, S. / Yang, C. / Wu, H. / Cai, J. / Bennett, C. / Maloney, K.M. / Tyagarajan, S. / Gao, Y.D. / Fischmann, T.O. / Presland, J. / Mansueto, M. / Xu, Z. / Leccese, E. / Zhang-Hoover, J. / Knemeyer, I. / Garlisi, C.G. / Stivers, P. / Brandish, P.E. / Hicks, A. / Kim, R. / Kozlowski, J.A.
External linksBioorg. Med. Chem. Lett. / PubMed:32738973
MethodsX-ray diffraction
Resolution1.34 - 1.95 Å
Structure data

PDB-6x3n:
Co-structure of BTK kinase domain with L-005085737 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6x3o:
Co-structure of BTK kinase domain with L-005191930 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6x3p:
Co-structure of BTK kinase domain with L-005298385 inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

Chemicals

ChemComp-ULV:
4-{8-amino-3-[(6R,8aS)-3-oxohexahydro-3H-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

ChemComp-5WE:
4-[8-azanyl-3-[(2~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-(1,3-thiazol-2-yl)benzamide

ChemComp-HOH:
WATER

ChemComp-ULY:
4-{8-amino-3-[(6R,8aS)-3-oxo-3,5,6,7,8,8a-hexahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-methoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

ChemComp-UM4:
4-{8-amino-3-[(6R,8aS)-3-oxooctahydroindolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl}-3-(cyclopropyloxy)-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / Bruton tyrosine kinase inhibitor

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