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TitleDiscovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 972-977, Year 2019
Publish dateMar 28, 2019 (structure data deposition date)
Authorsvon Berg, S. / Xue, Y. / Collins, M. / Llinas, A. / Olsson, R.I. / Halvarsson, T. / Lindskog, M. / Malmberg, J. / Jirholt, J. / Krutrok, N. ...von Berg, S. / Xue, Y. / Collins, M. / Llinas, A. / Olsson, R.I. / Halvarsson, T. / Lindskog, M. / Malmberg, J. / Jirholt, J. / Krutrok, N. / Ramnegard, M. / Brannstrom, M. / Lundqvist, A. / Lepisto, M. / Aagaard, A. / McPheat, J. / Hansson, E.L. / Chen, R. / Xiong, Y. / Hansson, T.G. / Narjes, F.
External linksAcs Med. Chem. Lett. / PubMed:31223457
MethodsX-ray diffraction
Resolution1.54 - 2.13 Å
Structure data

PDB-6r7a:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

PDB-6r7j:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-6r7k:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

Chemicals

ChemComp-JUE:
~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-JUN:
(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-JUH:
(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / RAR-related Orphan Receptor-g (RORg) / RORG LIGAND / STRUCTURE-BASED DESIGN

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