Ligand |
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| Ligand Name: 2-(4-chlorophenoxy)-N-(3-{[2-(dimethylamino)ethyl]disulfanyl}propyl)-2-methylpropanamide | ||
| Canonical SMILES: CN(C)CCSSCCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1 | ||
| Standard InChI: InChI=1S/C17H27ClN2O2S2/c1-17(2,22-15-8-6-14(18)7-9-15)16(21)19-10-5-12-23-24-13-11-20(3)4/h6-9H,5,10-13H2,1-4H3,(H,19,21) | ||
| HET Code: GE8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H27ClN2O2S2 | Mol. Weight: 390.12024 | logP: 3.9467 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 41.57 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 45 | A | 24.6 | 99.99 | Disulfide |  |
Binding Affinity |
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