Ligand |
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| Ligand Name: SS-(2-hydroxyethyl) O-decyl ester carbono(dithioperoxoic) acid | ||
| Canonical SMILES: CCCCCCCCCCOC(=O)SSCCO | ||
| Standard InChI: InChI=1S/C13H26O3S2/c1-2-3-4-5-6-7-8-9-11-16-13(15)18-17-12-10-14/h14H,2-12H2,1H3 | ||
| HET Code: DFD | PubChem: 44561383 | |
| DrugBank: - | ChEMBL: CHEMBL503857 | |
| Molecular Formula: C13H26O3S2 | Mol. Weight: 294.13232 | logP: 4.6374 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 12 | TPSA: 46.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 112 | A | 12.86 | 13.0 | Disulfanyl-Ester |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 3800 nM |