Ligand |
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| Ligand Name: (2-{[3-({1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl}carbamoyl)propyl]disulfanyl}ethyl)trimethylazanium | ||
| Canonical SMILES: C[N+](C)(C)CCSSCCCC(=O)NC1CCN(CC1)C(=O)COc2ccc(Cl)cc2Cl | ||
| Standard InChI: InChI=1S/C22H33Cl2N3O3S2/c1-27(2,3)12-14-32-31-13-4-5-21(28)25-18-8-10-26(11-9-18)22(29)16-30-20-7-6-17(23)15-19(20)24/h6-7,15,18H,4-5,8-14,16H2,1-3H3/p+1 | ||
| HET Code: 20G | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H34Cl2N3O3S2+ | Mol. Weight: 522.1413 | logP: 4.3472 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 12 | TPSA: 58.64 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 12 | A | 110.1 | 99.99 | Disulfide |  |
Binding Affinity |
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