Ligand |
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| Ligand Name: INN-312 | ||
| Canonical SMILES: COc1ccc(c(c1)C=O)OCc2cccnc2 | ||
| Standard InChI: InChI=1S/C14H13NO3/c1-17-13-4-5-14(12(7-13)9-16)18-10-11-3-2-6-15-8-11/h2-9H,10H2,1H3 | ||
| HET Code: 3R5 | PubChem: 16228199 | |
| DrugBank: - | ChEMBL: CHEMBL1738732 | |
| 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 | 43.33 | - | Aldehyde |  |
Binding Affinity |
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