Ligand |
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| Ligand Name: N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-2-(prop-2-enamido)benzamide | ||
| Canonical SMILES: COc1cc(cc(c1)OC)CCc2cc([nH]n2)NC(=O)c3ccccc3NC(=O)C=C | ||
| Standard InChI: InChI=1S/C23H24N4O4/c1-4-22(28)24-20-8-6-5-7-19(20)23(29)25-21-13-16(26-27-21)10-9-15-11-17(30-2)14-18(12-15)31-3/h4-8,11-14H,1,9-10H2,2-3H3,(H,24,28)(H2,25,26,27,29) | ||
| HET Code: 9CT | PubChem: 139554482 | |
| DrugBank: - | ChEMBL: CHEMBL4284069 | |
| Molecular Formula: C23H24N4O4 | Mol. Weight: 420.17975 | logP: 3.5889 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 105.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 477 | A | 92.9 | 10.61 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 0.8 nM |