Ligand |
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| Ligand Name: 2-(3,4-dichlorophenyl)-N-(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)acetamide | ||
| Canonical SMILES: C[NH+](C)CCSSCCNC(=O)Cc1ccc(Cl)c(Cl)c1 | ||
| Standard InChI: InChI=1S/C14H20Cl2N2OS2/c1-18(2)6-8-21-20-7-5-17-14(19)10-11-3-4-12(15)13(16)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)/p+1 | ||
| HET Code: GF8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H21Cl2N2OS2+ | Mol. Weight: 367.0467 | logP: 2.178 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 9 | TPSA: 33.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 42 | A | 66.62 | 99.99 | Disulfide |  |
Binding Affinity |
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