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TitleOptimization of Brain Penetrant 11Beta-Hydroxysteroid Dehydrogenase Type I Inhibitors and in Vivo Testing in Diet- Induced Obese Mice.
Journal, issue, pagesJ. Med. Chem., Vol. 57, Page 970-, Year 2014
Publish dateSep 23, 2013 (structure data deposition date)
AuthorsGoldberg, F.W. / Dossetter, A.G. / Scott, J.S. / Robb, G.R. / Boyd, S. / Groombridge, S.D. / Kemmitt, P.D. / Sjogren, T. / Gutierrez, P.M. / Deschoolmeester, J. ...Goldberg, F.W. / Dossetter, A.G. / Scott, J.S. / Robb, G.R. / Boyd, S. / Groombridge, S.D. / Kemmitt, P.D. / Sjogren, T. / Gutierrez, P.M. / Deschoolmeester, J. / Swales, J.G. / Turnbull, A.V. / Wild, M.J.
External linksJ. Med. Chem. / PubMed:24422550
MethodsX-ray diffraction
Resolution1.91 - 2.16 Å
Structure data

PDB-4c7j:
11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.16 Å

PDB-4c7k:
11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-4YQ:
4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide

ChemComp-HOH:
WATER

ChemComp-DZL:
2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / CNS PENETRATION / STRUCTURE-BASED DESIGN

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