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TitleDesign, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase.
Journal, issue, pagesEur J Med Chem, Vol. 152, Page 160-174, Year 2018
Publish dateAug 23, 2017 (structure data deposition date)
AuthorsCrespo, I. / Gimenez-Dejoz, J. / Porte, S. / Cousido-Siah, A. / Mitschler, A. / Podjarny, A. / Pratsinis, H. / Kletsas, D. / Pares, X. / Ruiz, F.X. ...Crespo, I. / Gimenez-Dejoz, J. / Porte, S. / Cousido-Siah, A. / Mitschler, A. / Podjarny, A. / Pratsinis, H. / Kletsas, D. / Pares, X. / Ruiz, F.X. / Metwally, K. / Farres, J.
External linksEur J Med Chem / PubMed:29705708
MethodsX-ray diffraction
Resolution0.94 - 0.96 Å
Structure data

PDB-5ou0:
Crystal structure of human AKR1B1 complexed with NADP+ and compound 37
Method: X-RAY DIFFRACTION / Resolution: 0.94 Å

PDB-5ouj:
Crystal structure of human AKR1B1 complexed with NADP+ and compound 39
Method: X-RAY DIFFRACTION / Resolution: 0.96 Å

PDB-5ouk:
Crystal structure of human AKR1B1 complexed with NADP+ and compound 41
Method: X-RAY DIFFRACTION / Resolution: 0.959 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-AV5:
2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

ChemComp-HOH:
WATER

ChemComp-AW8:
2-[(1~{R})-5-(4-chlorophenyl)-9-fluoranyl-3-methyl-1-oxidanyl-1~{H}-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

ChemComp-AVT:
2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / alpha-beta TIM barrel / cytosol / aldo-keto reductase / pyrimido[4 / 5-c]quinolone-2-acetic acid scaffold

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