Ligand |
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| Ligand Name: (1R)-2-(4-chlorophenoxy)-1-[(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)(methyl)amino]-2-methylpropan-1-ol | ||
| Canonical SMILES: CN(C)CCSSCCN(C)C(=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)20(5)11-13-24-23-12-10-19(3)4/h6-9H,10-13H2,1-5H3 | ||
| HET Code: G4Z | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H27ClN2O2S2 | Mol. Weight: 390.99 | logP: 3.23 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 10 | TPSA: 32.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 42 | A | 67.95 | 99.99 | Disulfide |  |
Binding Affinity |
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