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Structure paper

Title6-Substituted quinolines as ROR gamma t inverse agonists.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 27, Page 5277-5283, Year 2017
Publish dateJun 12, 2017 (structure data deposition date)
AuthorsBarbay, J.K. / Cummings, M.D. / Abad, M. / Castro, G. / Kreutter, K.D. / Kummer, D.A. / Maharoof, U. / Milligan, C. / Nishimura, R. / Pierce, J. ...Barbay, J.K. / Cummings, M.D. / Abad, M. / Castro, G. / Kreutter, K.D. / Kummer, D.A. / Maharoof, U. / Milligan, C. / Nishimura, R. / Pierce, J. / Schalk-Hihi, C. / Spurlino, J. / Tanis, V.M. / Urbanski, M. / Venkatesan, H. / Wang, A. / Woods, C. / Wolin, R. / Xue, X. / Edwards, J.P. / Fourie, A.M. / Leonard, K.
External linksBioorg. Med. Chem. Lett. / PubMed:29079472
MethodsX-ray diffraction
Resolution2.65 - 3.002 Å
Structure data

PDB-5w4r:
Structure of RORgt bound to a tertiary alcohol
Method: X-RAY DIFFRACTION / Resolution: 3.002 Å

PDB-5w4v:
Structure of RORgt bound to a tertiary alcohol
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

Chemicals

ChemComp-9WD:
1-{4-[(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]piperidin-1-yl}ethan-1-one

ChemComp-HOH:
WATER

ChemComp-9WA:
(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol

Source
  • homo sapiens (human)
KeywordsNUCLEAR PROTEIN / RORgt Nuclear Hormone Receptor

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