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TitleDiscovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 8948-8960, Year 2022
Publish dateJan 28, 2022 (structure data deposition date)
AuthorsNara, S.J. / Jogi, S. / Cheruku, S. / Kandhasamy, S. / Jaipuri, F. / Kathi, P.K. / Reddy, S. / Sarodaya, S. / Cook, E.M. / Wang, T. ...Nara, S.J. / Jogi, S. / Cheruku, S. / Kandhasamy, S. / Jaipuri, F. / Kathi, P.K. / Reddy, S. / Sarodaya, S. / Cook, E.M. / Wang, T. / Sitkoff, D. / Rossi, K.A. / Ruzanov, M. / Kiefer, S.E. / Khan, J.A. / Gao, M. / Sivaprasad Lvj, S. / Sane, R. / Mosure, K. / Zhuo, X. / Cao, G.G. / Ziegler, M. / Azzara, A. / Krupinski, J. / Soars, M.G. / Ellsworth, B.A. / Wacker, D.A.
External linksJ. Med. Chem. / PubMed:35704802
MethodsX-ray diffraction
Resolution2.15 Å
Structure data

PDB-7trb:
CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

Chemicals

ChemComp-IUS:
(1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / NHR / FXR

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