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Structure paper

TitlePotent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 7796-7813, Year 2018
Publish dateMar 23, 2017 (structure data deposition date)
AuthorsNarjes, F. / Xue, Y. / von Berg, S. / Malmberg, J. / Llinas, A. / Olsson, R.I. / Jirholt, J. / Grindebacke, H. / Leffler, A. / Hossain, N. ...Narjes, F. / Xue, Y. / von Berg, S. / Malmberg, J. / Llinas, A. / Olsson, R.I. / Jirholt, J. / Grindebacke, H. / Leffler, A. / Hossain, N. / Lepisto, M. / Thunberg, L. / Leek, H. / Aagaard, A. / McPheat, J. / Hansson, E.L. / Back, E. / Tangefjord, S. / Chen, R. / Xiong, Y. / Hongbin, G. / Hansson, T.G.
External linksJ. Med. Chem. / PubMed:30095900
MethodsX-ray diffraction
Resolution1.82 - 2.45 Å
Structure data

PDB-5ni5:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-5ni7:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-5ni8:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-5nib:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

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

PDB-6fgq:
Ligand complex of RORg LBD
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

Chemicals

ChemComp-8YB:
~{N}-[4-(3-chlorophenyl)-5-(2-chlorophenyl)carbonyl-1,3-thiazol-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

ChemComp-NA:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-8Y8:
~{N}-[4-(5-cyano-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

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

ChemComp-8Y2:
2-(4-ethylsulfonylphenyl)-~{N}-[4-(2-phenylmethoxypyridin-3-yl)thiophen-2-yl]ethanamide

ChemComp-8Y5:
~{N}-[4-[2-[(3-cyanophenyl)methoxy]pyridin-3-yl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

ChemComp-BWE:
(2~{R})-2-acetamido-~{N}-[4-(5-cyano-3-fluoranyl-2-methoxy-phenyl)thiophen-2-yl]-2-(4-ethylsulfonylphenyl)ethanamide

ChemComp-D9N:
methyl 4-[[3-[5-[2-(4-ethylsulfonylphenyl)ethanoylamino]thiophen-3-yl]pyridin-2-yl]oxymethyl]benzoate

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

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