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Structure paper

TitleStructure-Based and Property-Driven Optimization ofN-Aryl Imidazoles toward Potent and Selective Oral ROR gamma t Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 10816-10832, Year 2019
Publish dateDec 11, 2018 (structure data deposition date)
AuthorsHoegenauer, K. / Kallen, J. / Jimenez-Nunez, E. / Strang, R. / Ertl, P. / Cooke, N.G. / Hintermann, S. / Voegtle, M. / Betschart, C. / McKay, D.J.J. ...Hoegenauer, K. / Kallen, J. / Jimenez-Nunez, E. / Strang, R. / Ertl, P. / Cooke, N.G. / Hintermann, S. / Voegtle, M. / Betschart, C. / McKay, D.J.J. / Wagner, J. / Ottl, J. / Beerli, C. / Billich, A. / Dawson, J. / Kaupmann, K. / Streiff, M. / Gobeau, N. / Harlfinger, S. / Stringer, R. / Guntermann, C.
External linksJ. Med. Chem. / PubMed:31729873
MethodsX-ray diffraction
Resolution2.2 - 2.35 Å
Structure data

PDB-6q6m:
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 1: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-6q6o:
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 2 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-6q7a:
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 4 AT 2.2A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6q7h:
RORCVAR2 (RORGT, 264-499) IN COMPLEX WITH COMPOUND 9 AT 2.3A: Identification of N-aryl imidazoles as potent and selective RORgt inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-HJW:
ethyl (2~{S})-2-[(2-chloranyl-6-methyl-phenyl)-thiophen-2-ylcarbonyl-amino]propanoate

ChemComp-HOH:
WATER

ChemComp-HKE:
propan-2-yl (2~{S})-2-[[2,6-bis(chloranyl)phenyl]-(furan-2-ylcarbonyl)amino]propanoate

ChemComp-CHD:
CHOLIC ACID

ChemComp-HKZ:
1-[2,6-bis(chloranyl)phenyl]-2-(furan-2-yl)-5-methyl-4-(phenylmethyl)imidazole

ChemComp-HL8:
1-[2,4-bis(chloranyl)-3-[2-(5-chloranylfuran-2-yl)-5-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]azetidine-3-carboxylic acid

Source
  • homo sapiens (human)
KeywordsTRANSCRIPTION / nuclear hormone receptor / ligand-binding domain / inverse agonist

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