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TitleBioisosteres of Indomethacin as Inhibitors of Aldo-Keto Reductase 1C3.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 10, Page 437-443, Year 2019
Publish dateJun 27, 2018 (structure data deposition date)
AuthorsLolli, M.L. / Carnovale, I.M. / Pippione, A.C. / Wahlgren, W.Y. / Bonanni, D. / Marini, E. / Zonari, D. / Gallicchio, M. / Boscaro, V. / Goyal, P. ...Lolli, M.L. / Carnovale, I.M. / Pippione, A.C. / Wahlgren, W.Y. / Bonanni, D. / Marini, E. / Zonari, D. / Gallicchio, M. / Boscaro, V. / Goyal, P. / Friemann, R. / Rolando, B. / Bagnati, R. / Adinolfi, S. / Oliaro-Bosso, S. / Boschi, D.
External linksAcs Med. Chem. Lett. / PubMed:30996776
MethodsX-ray diffraction
Resolution1.7 Å
Structure data

PDB-6gxk:
Crystal structure of Aldo-Keto Reductase 1C3 (AKR1C3) complexed with inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-FFW:
4-[[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]methyl]-1,2,5-oxadiazol-3-one

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / aldo-keto reductase 1C3 / AKR1C3 / 17betaHSD5 / Prostate cancer / CRPC / bioisosterism / scaffold hopping / inhibitors

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