Ligand |
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| Ligand Name: juglone | ||
| Canonical SMILES: Oc1cccc(c12)C(=O)C=CC2=O | ||
| Standard InChI: InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H | ||
| HET Code: JUG | PubChem: 3806 | |
| DrugBank: - | ChEMBL: CHEMBL43612 | |
| Molecular Formula: C10H6O3 | Mol. Weight: 174.0317 | logP: 1.3274 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 0 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 222 | A | 28.41 | 11.87 | Vinyl Carbonyl |  |
Binding Affinity |
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