Ligand |
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| Ligand Name: Echothiophate | ||
| Canonical SMILES: CCOP(=O)(OCC)SCC[N+](C)(C)C | ||
| Standard InChI: InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1 | ||
| HET Code: EFS | PubChem: 10548 | |
| DrugBank: DB01057 | ChEMBL: CHEMBL1201341 | |
| Molecular Formula: C9H23NO3PS+ | Mol. Weight: 256.11307 | logP: 2.6069 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 8 | TPSA: 35.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 198 | A | 10.69 | - | Phosphorothioate |  |
Binding Affinity |
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