Ligand |
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| Ligand Name: Ajoene | ||
| Canonical SMILES: C=CCSS/C=C/C[S@](=O)CC=C | ||
| Standard InChI: InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+/t13-/m1/s1 | ||
| HET Code: AJ3 | PubChem: 76962524 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H14OS3 | Mol. Weight: 234.02068 | logP: 3.0022 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 8 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Disulfide Formation | CYS 58 | A | 18.46 | 99.99 | Disulfide |  |
Binding Affinity |
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