Ligand |
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| Ligand Name: N-(2-{[2-(dimethylamino)ethyl]disulfanyl}ethyl)-2-methyl-1-benzofuran-3-carboxamide | ||
| Canonical SMILES: CN(C)CCSSCCNC(=O)c1c(C)oc2ccccc12 | ||
| Standard InChI: InChI=1S/C16H22N2O2S2/c1-12-15(13-6-4-5-7-14(13)20-12)16(19)17-8-10-21-22-11-9-18(2)3/h4-7H,8-11H2,1-3H3,(H,17,19) | ||
| HET Code: 1F8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H22N2O2S2 | Mol. Weight: 338.11227 | logP: 3.41402 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 45.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 148 | A | 38.16 | 99.99 | Disulfide |  |
Binding Affinity |
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