Ligand |
||
 | ||
| Ligand Name: (2-{[2-({1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}formamido)ethyl]disulfanyl}ethyl)trimethylazanium | ||
| Canonical SMILES: C[N+](C)(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl | ||
| Standard InChI: InChI=1S/C21H31Cl2N3O3S2/c1-26(2,3)11-13-31-30-12-8-24-21(28)16-6-9-25(10-7-16)20(27)15-29-19-5-4-17(22)14-18(19)23/h4-5,14,16H,6-13,15H2,1-3H3/p+1 | ||
| HET Code: 20H | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H32Cl2N3O3S2+ | Mol. Weight: 508.12567 | logP: 3.8146 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 58.64 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 12 | A | 111.54 | 99.99 | Disulfide |  |
Binding Affinity |
||
- |