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

Summary for 6F2U

• Entry DOI: 10.2210/pdb6f2u/pdb
• Descriptor: Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide, ... (4 entities in total)
• Functional Keywords: aldo-keto reductase 1c3; akr1c3; 17b-hsd5; prostate cancer (pca); crpc; bioisosterism; scaffold hopping; inhibitors; x-ray crystallography, oxidoreductase
• Biological source: Homo sapiens (Human); More
• Cellular location: Cytoplasm: P42330
• Total number of polymer chains: 2
• Total formula weight: 73893.66

Authors

Goyal, P.,Wahlgren, W.Y.,Friemann, R. (deposition date: 2017-11-27, release date: 2018-04-04, Last modification date: 2024-01-17)

• Primary citation: 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.; Potent and selective aldo-keto reductase 1C3 (AKR1C3) inhibitors based on the benzoisoxazole moiety: application of a bioisosteric scaffold hopping approach to flufenamic acid.; Eur J Med Chem, 150:930-945, 2018; PubMed: 29602039; DOI: 10.1016/j.ejmech.2018.03.040

Experimental method

X-RAY DIFFRACTION (1.88 Å)