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TitleDiscovery of 6-Oxo-4-phenyl-hexanoic acid derivatives as ROR gamma t inverse agonists showing favorable ADME profile.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 36, Page 127786-127786, Year 2021
Publish dateAug 18, 2020 (structure data deposition date)
AuthorsNakajima, R. / Oono, H. / Kumazawa, K. / Ida, T. / Hirata, J. / White, R.D. / Min, X. / Guzman-Perez, A. / Wang, Z. / Symons, A. ...Nakajima, R. / Oono, H. / Kumazawa, K. / Ida, T. / Hirata, J. / White, R.D. / Min, X. / Guzman-Perez, A. / Wang, Z. / Symons, A. / Singh, S.K. / Mothe, S.R. / Belyakov, S. / Chakrabarti, A. / Shuto, S.
External linksBioorg. Med. Chem. Lett. / PubMed:33493627
MethodsX-ray diffraction
Resolution1.9 Å
Structure data

PDB-7jtw:
Crystal structure of RORgt with compound (4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-VK4:
(4R)-6-[(2,5-dichloro-3-{[(2R,4R)-1-(cyclopentanecarbonyl)-2-methylpiperidin-4-yl]oxy}phenyl)amino]-6-oxo-4-phenylhexanoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / nuclear receptor

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