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TitleDiscovery of a Potent, Selective, and Orally Bioavailable Acidic 11 -Hydroxysteroid Dehydrogenase Type 1 (11 -HSD1) Inhibitor: Discovery of 2-[(3S)-1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanylpyridin-2-yl]-3-piperidyl]acetic Acid (AZD4017)
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 5951-5964, Year 2012
Publish dateOct 5, 2012 (structure data deposition date)
AuthorsScott, J.S. / Bowker, S.S. / Deschoolmeester, J. / Gerhardt, S. / Hargreaves, D. / Kilgour, E. / Lloyd, A. / Mayers, R.M. / McCoull, W. / Newcombe, N.J. ...Scott, J.S. / Bowker, S.S. / Deschoolmeester, J. / Gerhardt, S. / Hargreaves, D. / Kilgour, E. / Lloyd, A. / Mayers, R.M. / McCoull, W. / Newcombe, N.J. / Ogg, D. / Packer, M.J. / Rees, A. / Revill, J. / Schofield, P. / Selmi, N. / Swales, J.G. / Whittamore, P.R.
External linksJ. Med. Chem. / PubMed:22691057
MethodsX-ray diffraction
Resolution2.73 Å
Structure data

PDB-4hfr:
Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with an orally bioavailable acidic inhibitor AZD4017.
Method: X-RAY DIFFRACTION / Resolution: 2.73 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-14M:
{(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl}acetic acid

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOxidoreductase/Oxidoreductase inhibitor / Alpha Beta / Rossmann fold / NADP / Oxidoreductase-Oxidoreductase inhibitor complex

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