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TitleIdentification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 7057-, Year 2015
Publish dateJul 13, 2015 (structure data deposition date)
AuthorsHennessy, E.J. / Oza, V.B. / Adam, A. / Byth, K. / Castriotta, L. / Grewal, G. / Hamilton, G. / Kamhi, V.M. / Lewis, P. / Li, D. ...Hennessy, E.J. / Oza, V.B. / Adam, A. / Byth, K. / Castriotta, L. / Grewal, G. / Hamilton, G. / Kamhi, V.M. / Lewis, P. / Li, D. / Lyne, P.D. / Oster, L. / Rooney, M.T. / Saeh, J.C. / Sha, L. / Su, Q. / Wen, S. / Xue, Y. / Yang, B.
External linksJ. Med. Chem. / PubMed:26291341
MethodsX-ray diffraction
Resolution2.25 Å
Structure data

PDB-5a86:
Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

Chemicals

ChemComp-D7E:
4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsSIGNALING PROTEIN / PXR LIGAND / PXR AGONIST / CYP3A4 INDUCTION / NUCLEAR RECEPTOR

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