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Literature summary for 2.3.1.6 extracted from

  • Kumar, R.; Kumar, A.; Langstroem, B.; Darreh-Shori, T.
    Discovery of novel choline acetyltransferase inhibitors using structure-based virtual screening (2017), Sci. Rep., 7, 16287 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 2.3.1.6

Inhibitors

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

Organism UniProt Comment Textmining
Homo sapiens P28329
-
-

IC50 Value

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