Ligand |
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| Ligand Name: INN-298 | ||
| Canonical SMILES: COc1ccc(C=O)cc1OCc2ccccn2 | ||
| Standard InChI: InChI=1S/C14H13NO3/c1-17-13-6-5-11(9-16)8-14(13)18-10-12-4-2-3-7-15-12/h2-9H,10H2,1H3 | ||
| HET Code: B77 | PubChem: 16228424 | |
| 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 | 41.84 | - | Aldehyde |  |
Binding Affinity |
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