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TitleScreening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 26, Page 5934-5943, Year 2018
Publish dateJul 2, 2018 (structure data deposition date)
AuthorsZheng, X. / Jiang, Z. / Li, X. / Zhang, C. / Li, Z. / Wu, Y. / Wang, X. / Luo, H.B. / Xu, J. / Wu, D.
External linksBioorg. Med. Chem. / PubMed:30429100
MethodsX-ray diffraction
Resolution2.2 - 2.37 Å
Structure data

PDB-6a7a:
AKR1C1 complexed with new inhibitor with novel scaffold
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

PDB-6a7b:
AKR1C3 complexed with new inhibitor with novel scaffold
Method: X-RAY DIFFRACTION / Resolution: 2.37 Å

PDB-6ijx:
Crystal Structure of AKR1C1 complexed with meclofenamic acid
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-9S0:
(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

ChemComp-HOH:
WATER

ChemComp-DMF:
DIMETHYLFORMAMIDE

ChemComp-JMS:
2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid / antiinflammatory, inhibitor*YM

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / Aldo-keto reductase family 1 member C1 / 20-alpha-hydroxysteroid Dehydrogenase / alpha-HSD / Aldo-keto reductase family 1 member C3 / type 5 17-beta-hydroxysteroid dehydrogenase / prostaglandin F synthase / Inhibitor / Complex

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