Ligand |
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| Ligand Name: (5-formylfuran-2-yl)methyl acetate | ||
| Canonical SMILES: CC(=O)OCc1ccc(o1)C=O | ||
| Standard InChI: InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3 | ||
| HET Code: 8MV | PubChem: 66349 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H8O4 | Mol. Weight: 168.04225 | logP: 1.1552 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 56.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | VAL 1 | A | 39.88 | - | Aldehyde |  |
Binding Affinity |
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