Ligand |
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| Ligand Name: INN-266 | ||
| Canonical SMILES: COc1ccc(C=O)c(c1)OCc2ccncc2 | ||
| Standard InChI: InChI=1S/C14H13NO3/c1-17-13-3-2-12(9-16)14(8-13)18-10-11-4-6-15-7-5-11/h2-9H,10H2,1H3 | ||
| HET Code: B78 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H13NO3 | Mol. Weight: 243.08954 | logP: 2.4817 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 48.42 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | VAL 1 | A | 45.26 | - | Aldehyde |  |
Binding Affinity |
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