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TitlePotent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid.
Journal, issue, pagesEur J Med Chem, Vol. 150, Page 930-945, Year 2018
Publish dateNov 27, 2017 (structure data deposition date)
AuthorsPippione, A.C. / Carnovale, I.M. / Bonanni, D. / Sini, M. / Goyal, P. / Marini, E. / Pors, K. / Adinolfi, S. / Zonari, D. / Festuccia, C. ...Pippione, A.C. / Carnovale, I.M. / Bonanni, D. / Sini, M. / Goyal, P. / Marini, E. / Pors, K. / Adinolfi, S. / Zonari, D. / Festuccia, C. / Wahlgren, W.Y. / Friemann, R. / Bagnati, R. / Boschi, D. / Oliaro-Bosso, S. / Lolli, M.L.
External linksEur J Med Chem / PubMed:29602039
MethodsX-ray diffraction
Resolution1.3 - 1.88 Å
Structure data

PDB-6f2u:
Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-6f78:
Potent and selective Aldo-Keto Reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: Application of a Bioisosteric Scaffold Hopping Approach to Flufenamic acid
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-CJ2:
3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-CVN:
4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one

ChemComp-CL:
Unknown entry

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / aldo-keto reductase 1C3; AKR1C3; 17B-HSD5; Prostate cancer (PCa); CRPC; bioisosterism; scaffold hopping; inhibitors; X-ray crystallography / aldo-keto reductase 1C3 / AKR1C3 / 17betaHSD5 / Prostate cancer / CRPC / bioisosterism / scaffold hopping / inhibitors

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