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TitleDiscovery of A-1331852, a First-in-Class, Potent, and Orally-Bioavailable BCL-X L Inhibitor.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 1829-1836, Year 2020
Publish dateFeb 19, 2020 (structure data deposition date)
AuthorsWang, L. / Doherty, G.A. / Judd, A.S. / Tao, Z.F. / Hansen, T.M. / Frey, R.R. / Song, X. / Bruncko, M. / Kunzer, A.R. / Wang, X. ...Wang, L. / Doherty, G.A. / Judd, A.S. / Tao, Z.F. / Hansen, T.M. / Frey, R.R. / Song, X. / Bruncko, M. / Kunzer, A.R. / Wang, X. / Wendt, M.D. / Flygare, J.A. / Catron, N.D. / Judge, R.A. / Park, C.H. / Shekhar, S. / Phillips, D.C. / Nimmer, P. / Smith, M.L. / Tahir, S.K. / Xiao, Y. / Xue, J. / Zhang, H. / Le, P.N. / Mitten, M.J. / Boghaert, E.R. / Gao, W. / Kovar, P. / Choo, E.F. / Diaz, D. / Fairbrother, W.J. / Elmore, S.W. / Sampath, D. / Leverson, J.D. / Souers, A.J.
External linksAcs Med. Chem. Lett. / PubMed:33062160
MethodsX-ray diffraction
Resolution1.604 Å
Structure data

PDB-6vwc:
Crystal structure of Bcl-xL in complex with tetrahydroisoquinoline-pyridine based inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.604 Å

Chemicals

ChemComp-RQ7:
6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsAPOPTOSIS/APOPTOSIS INHIBITOR / Bcl-xL inhibitor / apoptosis / structure-based drug design / APOPTOSIS-APOPTOSIS INHIBITOR complex

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