Ligand |
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| Ligand Name: N-{4-[(1E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide | ||
| Canonical SMILES: Oc1c(C)cc(cc1C)/C=C/c2ccc(cc2)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C19H19NO2/c1-4-18(21)20-17-9-7-15(8-10-17)5-6-16-11-13(2)19(22)14(3)12-16/h4-12,22H,1H2,2-3H3,(H,20,21)/b6-5+ | ||
| HET Code: 18A | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H19NO2 | Mol. Weight: 293.14157 | logP: 4.30394 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 49.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | LYS 15 | A | 64.83 | 9.9 | Vinyl Carbonyl |  |
Binding Affinity |
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