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Literature summary for 3.1.1.1 extracted from
- Facile synthesis of 1,2-dione-containing abietane analogues for the generation of human carboxylesterase inhibitors (2018), Eur. J. Med. Chem., 149, 79-89 .
Inhibitors
| Inhibitors | Comment | Organism | Structure |
|---|---|---|---|
| 1,2-difluoro-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens |  |
| 1-fluoro-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 1-fluoro-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 1-methyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2,6,6-trimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2,7,7-trimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2-(propan-2-yl)-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2-fluoro-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2-fluoro-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2-fluorophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2-methoxy-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 2-methyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 6,6-dimethyl-2-(propan-2-yl)-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 7,7-dimethyl-2-(propan-2-yl)-5,6,7,8-tetrahydrophenanthrene-3,4-dione | - |
Homo sapiens | |
| 8-methyl-1,4-dihydro-2H-naphtho[2,1-c]pyran-9,10-dione | - |
Homo sapiens | |
| miltirone | - |
Homo sapiens | |
| additional information | synthesis of 1,2-dione-containing abietane analogues for generation of human carboxylesterase inhibitors by a retrosynthetic strategy, molecular docking of ligands to the enzyme's active site, overview | Homo sapiens | |
| phenanthrene-3,4-dione | - |
Homo sapiens | |
Organism
| Organism | UniProt | Comment | Textmining |
|---|---|---|---|
| Homo sapiens | P23141 | - |
- |
Substrates and Products (Substrate)
| Substrates | Comment Substrates | Organism | Products | Comment (Products) | Rev. | Reac. |
|---|---|---|---|---|---|---|
| 2-nitrophenyl acetate + H2O | - |
Homo sapiens | 2-nitrophenol + acetate | - |
? | |
Synonyms
| Synonyms | Comment | Organism |
|---|---|---|
| HCE1 | - |
Homo sapiens |
pH Optimum
| pH Optimum Minimum | pH Optimum Maximum | Comment | Organism |
|---|---|---|---|
| 7.4 | - |
assay at | Homo sapiens |
IC50 Value
| IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
|---|---|---|---|---|---|
| 0.0000122 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2-fluoro-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.0000144 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 1-fluoro-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.0000251 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 1-methyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.0000259 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 1-fluoro-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.0000319 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.000042 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2-fluoro-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.0000425 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2-methoxy-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.0000487 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2-fluorophenanthrene-3,4-dione | |
| 0.000102 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 1,2-difluoro-6,6-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.000131 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.000495 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2,7,7-trimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.000942 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | phenanthrene-3,4-dione | |
| 0.001054 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2-(propan-2-yl)-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.001223 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2-methyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.001871 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 6,6-dimethyl-2-(propan-2-yl)-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.002425 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 2,6,6-trimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.00253 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | miltirone | |
| 0.004204 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 7,7-dimethyl-2-(propan-2-yl)-5,6,7,8-tetrahydrophenanthrene-3,4-dione | |
| 0.01 | - |
pH 7.4, temperature not specified in the publication | Homo sapiens | 8-methyl-1,4-dihydro-2H-naphtho[2,1-c]pyran-9,10-dione | |
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