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TitleDiscovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 30, Page 127441-127441, Year 2020
Publish dateJul 20, 2020 (structure data deposition date)
AuthorsDuan, J.J. / Jiang, B. / Lu, Z. / Stachura, S. / Weigelt, C.A. / Sack, J.S. / Khan, J. / Ruzanov, M. / Wu, D.R. / Yarde, M. ...Duan, J.J. / Jiang, B. / Lu, Z. / Stachura, S. / Weigelt, C.A. / Sack, J.S. / Khan, J. / Ruzanov, M. / Wu, D.R. / Yarde, M. / Shen, D.R. / Zhao, Q. / Salter-Cid, L.M. / Carter, P.H. / Murali Dhar, T.G.
External linksBioorg. Med. Chem. Lett. / PubMed:32736080
MethodsX-ray diffraction
Resolution2.367 Å
Structure data

PDB-7jh2:
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST
Method: X-RAY DIFFRACTION / Resolution: 2.367 Å

Chemicals

ChemComp-VBG:
2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

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

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