Ligand |
||
 | ||
| Ligand Name: 1-[4-(3-chlorophenyl)piperazin-1-yl]-4-{[2-(dimethylamino)ethyl]disulfanyl}butan-1-one | ||
| Canonical SMILES: CN(C)CCSSCCCC(=O)N1CCN(CC1)c1cccc(Cl)c1 | ||
| Standard InChI: InChI=1S/C18H28ClN3OS2/c1-20(2)12-14-25-24-13-4-7-18(23)22-10-8-21(9-11-22)17-6-3-5-16(19)15-17/h3,5-6,15H,4,7-14H2,1-2H3 | ||
| HET Code: 2A2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H28ClN3OS2 | Mol. Weight: 401.13623 | logP: 3.7118 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 26.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 148 | A | 31.82 | 99.99 | Disulfide |  |
Binding Affinity |
||
- |