Ligand |
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| Ligand Name: N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide | ||
| Canonical SMILES: Cc(c1)ccc(c12)c(n[nH]2)-c3cccc(c3)NC(=O)C=C | ||
| Standard InChI: InChI=1S/C17H15N3O/c1-3-16(21)18-13-6-4-5-12(10-13)17-14-8-7-11(2)9-15(14)19-20-17/h3-10H,1H2,2H3,(H,18,21)(H,19,20) | ||
| HET Code: 95U | PubChem: 135398122 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H15N3O | Mol. Weight: 277.12152 | logP: 3.66282 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 57.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 218 | A | 10.03 | 11.29 | Vinyl Carbonyl |  |
Binding Affinity |
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