Inhibitors | Comment | Organism | Structure |
---|---|---|---|
2-(alpha-naphthoyl) ethyltrimethylammonium iodide | i.e. alpha-NETA, commercially available inhibitor. The naphthyl group forms pi-pi interaction with residue Tyr552, while the quaternary trimethyl ammonium moiety is closely surrounded by His324, Pro98, Asp328 residues. The naphthyl moiety is accommodated in a pocket consisting of Asn95, Pro554, Gly553, Thr539, and Ser538 residues. The determined IC50 values are 34.18 microM for acetylcholinesterase and 33.30 microM for butanoylcholinesterase | Homo sapiens | |
additional information | design of ChAT ligands based on molecular docking, Hologram Quantitative Structure Activity Relationship (HQSAR) and lead optimization. The Tyr552 and His324 amino acid residues are of outmost importance for stabilization of an active conformation of ligands of ChAT | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P28329 | - |
- |
IC50 Value | IC50 Value Maximum | Comment | Organism | Inhibitor | Structure |
---|---|---|---|---|---|
0.000088 | - |
pH 7.4, 23°C | Homo sapiens | 2-(alpha-naphthoyl) ethyltrimethylammonium iodide |