Ligand |
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| Ligand Name: KK052 | ||
| Canonical SMILES: c1ccccc1N2CCN(CC2)C(=O)n3ccnn3 | ||
| Standard InChI: InChI=1S/C13H15N5O/c19-13(18-7-6-14-15-18)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-7H,8-11H2 | ||
| HET Code: KAT | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H15N5O | Mol. Weight: 257.12766 | logP: 1.0684 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 1 | TPSA: 54.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 147 | A | 9.98 | - | Hydrazide |  |
Binding Affinity |
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