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TitleSAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious ROR gamma Inhibitor
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 23-27, Year 2016
Publish dateAug 20, 2015 (structure data deposition date)
AuthorsHirata, K. / Kotoku, M. / Seki, N. / Maeba, T. / Maeda, K. / Hirashima, S. / Sakai, T. / Obika, S. / Hori, A. / Hase, Y. ...Hirata, K. / Kotoku, M. / Seki, N. / Maeba, T. / Maeda, K. / Hirashima, S. / Sakai, T. / Obika, S. / Hori, A. / Hase, Y. / Yamaguchi, T. / Katsuda, Y. / Hata, T. / Miyagawa, N. / Arita, K. / Nomura, Y. / Asahina, K. / Aratsu, Y. / Kamada, M. / Adachi, T. / Noguchi, M. / Doi, S. / Crowe, P. / Bradley, E. / Steensma, R. / Tao, H. / Fenn, M. / Babine, R. / Li, X. / Thacher, S. / Hashimoto, H. / Shiozaki, M.
External linksAcs Med. Chem. Lett. / PubMed:26819660
MethodsX-ray diffraction
Resolution2.6 Å
Structure data

PDB-5ayg:
Crystal Structure of the Human ROR gamma Ligand Binding Domain With 3g
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-4LQ:
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsDNA BINDING PROTEIN/INHIBITOR / Inhibitor / Complex / Nuclear Receptor / DNA BINDING PROTEIN-INHIBITOR complex

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