Ligand |
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| Ligand Name: 2-(4-chlorophenoxy)-N-(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)-2-methylpropanamide | ||
| Canonical SMILES: CN(C)CCSSCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 | ||
| Standard InChI: InChI=1S/C16H25ClN2O2S2/c1-16(2,21-14-7-5-13(17)6-8-14)15(20)18-9-11-22-23-12-10-19(3)4/h5-8H,9-12H2,1-4H3,(H,18,20) | ||
| HET Code: GEH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H25ClN2O2S2 | Mol. Weight: 376.10458 | logP: 3.5566 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 41.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 42 | A | 59.73 | 99.99 | Disulfide |  |
Binding Affinity |
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