Ligand |
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| Ligand Name: Beta‐ionylideneacetaldehyde | ||
| Canonical SMILES: O=C/C=C(\C)/C=C/C(C1(C)C)=C(C)CCC1 | ||
| Standard InChI: InChI=1S/C15H22O/c1-12(9-11-16)7-8-14-13(2)6-5-10-15(14,3)4/h7-9,11H,5-6,10H2,1-4H3/b8-7+,12-9+ | ||
| HET Code: LSR | PubChem: 5355026 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H22O | Mol. Weight: 218.16707 | logP: 4.2144 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 3 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 132 | A | 18.27 | 7.71 | Aldehyde |  |
Binding Affinity |
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