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Literature summary extracted from

  • Chen, M.; Adeniji, A.O.; Twenter, B.M.; Winkler, J.D.; Christianson, D.W.; Penning, T.M.
    Crystal structures of AKR1C3 containing an N-(aryl)amino-benzoate inhibitor and a bifunctional AKR1C3 inhibitor and androgen receptor antagonist. Therapeutic leads for castrate resistant prostate cancer (2012), Bioorg. Med. Chem. Lett., 22, 3492-3497.
    View publication on PubMedView publication on EuropePMC

Crystallization (Commentary)

EC Number Crystallization (Comment) Organism
1.1.1.64 in complex with inhibitor 3-[[4-(trifluoromethyl)phenyl]amino]benzoic acid. Compound adopts a similar binding orientation as flufenamic acid, however, its phenylamino ring projects deeper into a subpocket and confers selectivity over the other AKR1C isoforms Homo sapiens
1.1.1.213 in complex with inhibitor 3-[[4-(trifluoromethyl)phenyl]amino]benzoic acid. Compound adopts a similar binding orientation as flufenamic acid, however, its phenylamino ring projects deeper into a subpocket and confers selectivity over the other AKR1C isoforms Homo sapiens
1.1.1.239 in complex with inhibitor 3-[[4-(trifluoromethyl)phenyl]amino]benzoic acid. Compound adopts a similar binding orientation as flufenamic acid, however, its phenylamino ring projects deeper into a subpocket and confers selectivity over the other AKR1C isoforms Homo sapiens

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.1.1.64 3-((4-nitronaphthalen-1-yl)amino)benzoic acid inhibitor nanomolar potency and selective inhibition of isoform AKR1C3 but also acts as an androgen receptor antagonist. It inhibits 5alpha-dihydrotestosterone stimulated androgen receptor reporter gene activity with an IC50 value of 4.7 microM and produces a concentration dependent reduction in androgen receptor levels in prostate cancer cells Homo sapiens
1.1.1.64 3-[[4-(trifluoromethyl)phenyl]amino]benzoic acid in complex with AKR1C3. Compound adopts a similar binding orientation as flufenamic acid, however, its phenylamino ring projects deeper into a subpocket and confers selectivity over the other AKR1C isoforms Homo sapiens
1.1.1.213 3-((4-nitronaphthalen-1-yl)amino)benzoic acid inhibitor nanomolar potency and selective inhibition of isoform AKR1C3 but also acts as an androgen receptor antagonist. It inhibits 5alpha-dihydrotestosterone stimulated androgen receptor reporter gene activity with an IC50 value of 4.7 microM and produces a concentration dependent reduction in androgen receptor levels in prostate cancer cells Homo sapiens
1.1.1.213 3-[[4-(trifluoromethyl)phenyl]amino]benzoic acid in complex with AKR1C3. Compound adopts a similar binding orientation as flufenamic acid, however, its phenylamino ring projects deeper into a subpocket and confers selectivity over the other AKR1C isoforms Homo sapiens
1.1.1.239 3-((4-nitronaphthalen-1-yl)amino)benzoic acid inhibitor nanomolar potency and selective inhibition of isoform AKR1C3 but also acts as an androgen receptor antagonist. It inhibits 5alpha-dihydrotestosterone stimulated androgen receptor reporter gene activity with an IC50 value of 4.7 microM and produces a concentration dependent reduction in androgen receptor levels in prostate cancer cells Homo sapiens
1.1.1.239 3-[[4-(trifluoromethyl)phenyl]amino]benzoic acid in complex with AKR1C3. Compound adopts a similar binding orientation as flufenamic acid, however, its phenylamino ring projects deeper into a subpocket and confers selectivity over the other AKR1C isoforms Homo sapiens

Organism

EC Number Organism UniProt Comment Textmining
1.1.1.64 Homo sapiens P42330
-
-
1.1.1.213 Homo sapiens P42330
-
-
1.1.1.239 Homo sapiens P42330
-
-

Synonyms

EC Number Synonyms Comment Organism
1.1.1.64 AKR1C3
-
 Homo sapiens
1.1.1.213 AKR1C3
-
 Homo sapiens
1.1.1.239 AKR1C3
-
 Homo sapiens

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
1.1.1.64 0.08
-
 pH not specified in the publication, temperature not specified in the publication Homo sapiens 3-((4-nitronaphthalen-1-yl)amino)benzoic acid
1.1.1.213 0.08
-
 pH not specified in the publication, temperature not specified in the publication Homo sapiens 3-((4-nitronaphthalen-1-yl)amino)benzoic acid
1.1.1.239 0.08
-
 pH not specified in the publication, temperature not specified in the publication Homo sapiens 3-((4-nitronaphthalen-1-yl)amino)benzoic acid