Ligand |
||
 | ||
| Ligand Name: ACETYLCHOLINE | ||
| Canonical SMILES: CC(=O)OCC[N+](C)(C)C | ||
| Standard InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 | ||
| HET Code: ACH | PubChem: 187 | |
| DrugBank: DB03128 | ChEMBL: CHEMBL667 | |
| Molecular Formula: C7H16NO2+ | Mol. Weight: 146.11755 | logP: 0.2557 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | SER 200 | A | 5.7 | - | Ester |  |
Binding Affinity |
||
- |