Ligand |
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| Ligand Name: TD-7 | ||
| Canonical SMILES: COc1ccc(c(C=O)c1)OCc2cccc(n2)CO | ||
| Standard InChI: InChI=1S/C15H15NO4/c1-19-14-5-6-15(11(7-14)8-17)20-10-13-4-2-3-12(9-18)16-13/h2-8,18H,9-10H2,1H3 | ||
| HET Code: GJ1 | PubChem: 90659691 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H15NO4 | Mol. Weight: 273.1001 | logP: 1.974 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 68.65 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | VAL 1 | A | 46.13 | - | Aldehyde |  |
Binding Affinity |
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