Ligand |
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| Ligand Name: N-(5-hydroxynaphthalen-2-yl)prop-2-enamide | ||
| Canonical SMILES: Oc1cccc(c12)cc(cc2)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C13H11NO2/c1-2-13(16)14-10-6-7-11-9(8-10)4-3-5-12(11)15/h2-8,15H,1H2,(H,14,16) | ||
| HET Code: 781 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H11NO2 | Mol. Weight: 213.07898 | logP: 2.6699 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 2 | TPSA: 49.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 365 | A | 28.48 | 10.94 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1650000 nM |