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TitleTricyclic-Carbocyclic ROR gamma t Inverse Agonists-Discovery of BMS-986313.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 2714-2724, Year 2021
Publish dateNov 16, 2020 (structure data deposition date)
AuthorsYang, M.G. / Beaudoin-Bertrand, M. / Xiao, Z. / Marcoux, D. / Weigelt, C.A. / Yip, S. / Wu, D.R. / Ruzanov, M. / Sack, J.S. / Wang, J. ...Yang, M.G. / Beaudoin-Bertrand, M. / Xiao, Z. / Marcoux, D. / Weigelt, C.A. / Yip, S. / Wu, D.R. / Ruzanov, M. / Sack, J.S. / Wang, J. / Yarde, M. / Li, S. / Shuster, D.J. / Xie, J.H. / Sherry, T. / Obermeier, M.T. / Fura, A. / Stefanski, K. / Cornelius, G. / Khandelwal, P. / Karmakar, A. / Basha, M. / Babu, V. / Gupta, A.K. / Mathur, A. / Salter-Cid, L. / Denton, R. / Zhao, Q. / Dhar, T.G.M.
External linksJ. Med. Chem. / PubMed:33591748
MethodsX-ray diffraction
Resolution2.645 Å
Structure data

PDB-7kqj:
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH A NOVEL TRICYCLIC-CARBOCYLIC RORGT INVERSE AGONIST
Method: X-RAY DIFFRACTION / Resolution: 2.645 Å

Chemicals

ChemComp-Z8G:
N-[(3R,3aS,9bS)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-hydroxy-2-methylpropanamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION/Agonist / RORGT / NUCLEAR HORMONE RECEPTOR / LIGAND-BINDING DOMAIN / TRANSCRIPTION / TRANSCRIPTION-Agonist complex

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