Ligand |
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| Ligand Name: 6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID | ||
| Canonical SMILES: NCSCC[C@H](CCCCC(O)=O)SSCCO | ||
| Standard InChI: InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1 | ||
| HET Code: OSS | PubChem: 5289084 | |
| DrugBank: DB03187 | ChEMBL: CHEMBL1235026 | |
| Molecular Formula: C11H23NO3S3 | Mol. Weight: 313.084 | logP: 2.4132 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 13 | TPSA: 83.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | LYS 63 | A | 138.33 | 9.77 | Carboxylic Acid |  |
Binding Affinity |
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