Crystallization (Comment) | Organism |
---|---|
molecular docking of inhibitor 6-chloro-3-(3,5-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
2-oxo-3-(3,4,5-trihydroxyphenoxy)-1,8-naphthyridine-1(2H)-carboxylic acid | 21.7fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
2-oxo-3-(3,4,5-trimethoxyphenoxy)-1,8-naphthyridine-1(2H)-carboxylic acid | 20.8fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
2-oxo-3-phenoxy-1,8-naphthyridine-1(2H)-carboxylic acid | 27fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3,4-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 16.9fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3,4-dimethoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 17.6fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3,5-dihydroxy-4-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 25.8fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3,5-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 20.8fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3,5-dimethoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 21.5fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3-hydroxy-4,5-dimethoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 31.6fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3-hydroxy-4-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 19.3fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(3-hydroxy-5-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 15.1fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(4-hydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 15.9fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
3-(4-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 20fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
6-bromo-3-(3,5-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 19.8fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
6-chloro-3-(3,5-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | 18.4fold selectivity for AKR1B1 over AKR1A1 | Homo sapiens | |
epalrestat | 55.7fold selectivity for isoform AKR1B1 over AKR1A1 | Homo sapiens | |
additional information | synthesis of 2-phenoxypyrido[3,2-b]pyrazin-3(4H)-one derivatives.The combination of phenolic 3,5-dihydroxyl in the C2-phenoxy group and C7-halogen (Cl or Br) in the core structure largely increases the AKR1B1 inhibitory activity, and the 3,5-dihydroxyl substituent contributes greatly to the activity enhancement of antioxidation when comparing all the phenolic hydroxyl derivatives | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P15121 | - |
- |
Synonyms | Comment | Organism |
---|---|---|
AKR1B1 | - |
Homo sapiens |
ALR2 | - |
Homo sapiens |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.000023 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 6-chloro-3-(3,5-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.000056 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 6-bromo-3-(3,5-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.000087 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3,5-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.000089 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | epalrestat | |
0.00012 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(4-hydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00031 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3,4-dihydroxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00086 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 2-oxo-3-(3,4,5-trihydroxyphenoxy)-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00236 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3,5-dihydroxy-4-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.0025 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3-hydroxy-4-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00268 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(4-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00285 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3-hydroxy-5-methoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.0043 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3,5-dimethoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00453 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3-hydroxy-4,5-dimethoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00568 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 3-(3,4-dimethoxyphenoxy)-2-oxo-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00757 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 2-oxo-3-(3,4,5-trimethoxyphenoxy)-1,8-naphthyridine-1(2H)-carboxylic acid | |
0.00857 | - |
pH not specified in the publication, temperature not specified in the publication | Homo sapiens | 2-oxo-3-phenoxy-1,8-naphthyridine-1(2H)-carboxylic acid |