Inhibitors | Comment | Organism | Structure |
---|---|---|---|
1-(azepan-1-yl)-3-[(8-ethyl-4a,5-dihydro-4H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one | the amide carbonyl of the compound forms a hydrogen bond with the Ser540 amino acid residue of ChAT with a distance of 2.15 A. The 5H-[1,2,4]triazino[5,6-b]indole nucleus forms a hydrogen bond with the Gly329 amino acid residue of ChAT active site | Homo sapiens | |
1-[2-[(naphthalen-1-yl)amino]-1,3-thiazole-4-carbonyl]-N-(propan-2-yl)piperidine-4-carboxamide | the terminal amide carbonyl forms a hydrogen bond with Ser438 at a distance of 1.88 A, while the thiazole nucleus forms pi_pi interactions with the Tyr436 amino acid residue of the active site of ChAT | Homo sapiens | |
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(propan-2-yl)phenyl]ethan-1-one | compound makes the His324 residue inaccessible for the catalysis | Homo sapiens | |
additional information | identification of inhibitors by hierarchical virtual screening approach on a commercial library of about 300,000 compounds, followed by in vitro screening of the hits by a high-throughput ChAT assay | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P28329 | - |
- |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.007 | - |
pH 7.4, 37°C | Homo sapiens | 1-(azepan-1-yl)-3-[(8-ethyl-4a,5-dihydro-4H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propan-1-one | |
0.0165 | - |
pH 7.4, 37°C | Homo sapiens | 1-[2-[(naphthalen-1-yl)amino]-1,3-thiazole-4-carbonyl]-N-(propan-2-yl)piperidine-4-carboxamide | |
0.0254 | - |
pH 7.4, 37°C | Homo sapiens | 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(propan-2-yl)phenyl]ethan-1-one |