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TitleOptimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
Journal, issue, pagesACS Med Chem Lett, Vol. 5, Page 803-808, Year 2014
Publish dateDec 23, 2012 (structure data deposition date)
AuthorsLi, J. / Kennedy, L.J. / Wang, H. / Li, J.J. / Walker, S.J. / Hong, Z. / O'Connor, S.P. / Nayeem, A. / Camac, D.M. / Morin, P.E. ...Li, J. / Kennedy, L.J. / Wang, H. / Li, J.J. / Walker, S.J. / Hong, Z. / O'Connor, S.P. / Nayeem, A. / Camac, D.M. / Morin, P.E. / Sheriff, S. / Wang, M. / Harper, T. / Golla, R. / Seethala, R. / Harrity, T. / Ponticiello, R.P. / Morgan, N.N. / Taylor, J.R. / Zebo, R. / Gordon, D.A. / Robl, J.A.
External linksACS Med Chem Lett / PubMed:25050169
MethodsX-ray diffraction
Resolution2.35 Å
Structure data

PDB-4iju:
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-4ijv:
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-4ijw:
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-1EO:
(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-1EN:
3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine

ChemComp-1EQ:
3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / 11b-HSD1 / SDR / dehydrogenase / hydroxysteroid / inhibitor / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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