Ligand |
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| Ligand Name: 1-(6-METHOXYNAPHTHALEN-2-YL)BUTANE-1,3-DIONE | ||
| Canonical SMILES: CC(=O)CC(=O)c(c1)ccc(c12)cc(cc2)OC | ||
| Standard InChI: InChI=1S/C15H14O3/c1-10(16)7-15(17)13-4-3-12-9-14(18-2)6-5-11(12)8-13/h3-6,8-9H,7H2,1-2H3 | ||
| HET Code: 3NK | PubChem: 23342785 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H14O3 | Mol. Weight: 242.0943 | logP: 3.0102 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 43.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 83 | A | 20.53 | 5.43 | Ketone |  |
Binding Affinity |
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