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TitleAminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.
Journal, issue, pagesACS Med Chem Lett, Vol. 10, Page 80-85, Year 2019
Publish dateOct 3, 2018 (structure data deposition date)
AuthorsSchnute, M.E. / Benoit, S.E. / Buchler, I.P. / Caspers, N. / Grapperhaus, M.L. / Han, S. / Hotchandani, R. / Huang, N. / Hughes, R.O. / Juba, B.M. ...Schnute, M.E. / Benoit, S.E. / Buchler, I.P. / Caspers, N. / Grapperhaus, M.L. / Han, S. / Hotchandani, R. / Huang, N. / Hughes, R.O. / Juba, B.M. / Kim, K.H. / Liu, E. / McCarthy, E. / Messing, D. / Miyashiro, J.S. / Mohan, S. / O'Connell, T.N. / Ohren, J.F. / Parikh, M.D. / Schmidt, M. / Selness, S.R. / Springer, J.R. / Thanabal, V. / Trujillo, J.I. / Walker, D.P. / Wan, Z.K. / Withka, J.M. / Wittwer, A.J. / Wood, N.L. / Xing, L. / Zapf, C.W. / Douhan III, J.
External linksACS Med Chem Lett / PubMed:30655951
MethodsX-ray diffraction
Resolution2.8 Å
Structure data

PDB-6mny:
Crystal structure of mouse BTK kinase domain in complex with compound 9a
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

Chemicals

ChemComp-JVP:
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide

ChemComp-HOH:
WATER

Source
  • mus musculus (house mouse)
KeywordsTRANSFERASE / kinase / drug design

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