Ligand |
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| Ligand Name: 11-(decyldithiocarbonyloxy)-undecanoic acid | ||
| Canonical SMILES: CCCCCCCCCCSSC(=O)OCCCCCCCCCCC(O)=O | ||
| Standard InChI: InChI=1S/C22H42O4S2/c1-2-3-4-5-6-11-14-17-20-27-28-22(25)26-19-16-13-10-8-7-9-12-15-18-21(23)24/h2-20H2,1H3,(H,23,24) | ||
| HET Code: D1T | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H42O4S2 | Mol. Weight: 434.25244 | logP: 8.2406 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 21 | TPSA: 63.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | CYS 112 | A | 5.4 | 99.99 | Disulfanyl-Ester |  |
Binding Affinity |
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