EC Number | Crystallization (Comment) | Organism |
---|---|---|
1.1.1.64 | 10 ns molecular dynamics simulations of inhibitor bound to isofrom AKR1C3. Binding could induce conformational changes to both inhibitor and enzyme. The compound presumably assumes a stable, energetically favored, planar conformation | Homo sapiens |
1.1.1.213 | 10 ns molecular dynamics simulations of inhibitor bound to isofrom AKR1C3. Binding could induce conformational changes to both inhibitor and enzyme. The compound presumably assumes a stable, energetically favored, planar conformation, with an estimated free energy of binding of -5 kcal/mol | Homo sapiens |
1.1.1.239 | 10 ns molecular dynamics simulations of inhibitor bound to isofrom AKR1C3. Binding could induce conformational changes to both inhibitor and enzyme. The compound presumably assumes a stable, energetically favored, planar conformation, with an estimated free energy of binding of ?5 kcal/mol | Homo sapiens |
EC Number | Inhibitors | Comment | Organism | Structure |
---|---|---|---|---|
1.1.1.64 | 2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | inhibitor is about 1000times more selective for isoform AKR1C3 over AKR1C2, and selectivity is even higher when compared with AKR1C1 and AKR1C4 | Homo sapiens | |
1.1.1.64 | 3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | inhibitor shows 17fold and 30fold selectivity against isoforms AKR1C2 and AKR1C1, respectively, and much higher selectivity against AKR1C4 | Homo sapiens | |
1.1.1.213 | 2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | inhibitor is about 1000times more selective for isoform AKR1C3 over AKR1C2, and selectivity is even higher when compared with AKR1C1 and AKR1C4 | Homo sapiens | |
1.1.1.213 | 3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | inhibitor shows 17fold and 30fold selectivity against isoforms AKR1C2 and AKR1C1, respectively, and much higher selectivity against AKR1C4 | Homo sapiens | |
1.1.1.239 | 2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | inhibitor is about 1000times more selective for isoform AKR1C3 over AKR1C2, and selectivity is even higher when compared with AKR1C1 and AKR1C4 | Homo sapiens | |
1.1.1.239 | 3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | inhibitor shows 17fold and 30fold selectivity against isoforms AKR1C2 and AKR1C1, respectively, and much higher selectivity against AKR1C4 | Homo sapiens |
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 | - |
- |
EC Number | Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
---|---|---|---|---|---|---|---|
1.1.1.64 | (S)-alpha-tetralol + NADP+ | - |
Homo sapiens | alpha-tetralone + NADPH + H+ | - |
? | |
1.1.1.213 | (S)-alpha-tetralol + NADP+ | - |
Homo sapiens | alpha-tetralone + NADPH + H+ | - |
? | |
1.1.1.239 | (S)-alpha-tetralol + NADP+ | - |
Homo sapiens | alpha-tetralone + NADPH + H+ | - |
? |
EC Number | Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|---|
1.1.1.64 | 0.000107 | - |
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | pH 7.0, temperature not specified in the publication | Homo sapiens | |
1.1.1.64 | 0.00273 | - |
3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | pH 7.0, temperature not specified in the publication | Homo sapiens | |
1.1.1.213 | 0.000107 | - |
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | pH 7.0, temperature not specified in the publication | Homo sapiens | |
1.1.1.213 | 0.00273 | - |
3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | pH 7.0, temperature not specified in the publication | Homo sapiens | |
1.1.1.239 | 0.000107 | - |
2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | pH 7.0, temperature not specified in the publication | Homo sapiens | |
1.1.1.239 | 0.00273 | - |
3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | pH 7.0, temperature not specified in the publication | Homo sapiens |
EC Number | IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|---|
1.1.1.64 | 0.000213 | - |
pH 7.0, temperature not specified in the publication | Homo sapiens | 2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | |
1.1.1.64 | 0.00546 | - |
pH 7.0, temperature not specified in the publication | Homo sapiens | 3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | |
1.1.1.213 | 0.000213 | - |
pH 7.0, temperature not specified in the publication | Homo sapiens | 2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | |
1.1.1.213 | 0.00546 | - |
pH 7.0, temperature not specified in the publication | Homo sapiens | 3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one | |
1.1.1.239 | 0.000213 | - |
pH 7.0, temperature not specified in the publication | Homo sapiens | 2-(2,4-dioxo-1,3-thiazolidin-5-yl)-N-(2-hydroxyphenyl)acetamide | |
1.1.1.239 | 0.00546 | - |
pH 7.0, temperature not specified in the publication | Homo sapiens | 3a-phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]benzimidazol-1-one |