Ligand |
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| Ligand Name: N-(3-{[2-amino-3-(4-phenoxyphenyl)pyridin-4-yl]oxy}phenyl)prop-2-enamide | ||
| Canonical SMILES: Nc1nccc(Oc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1 | ||
| Standard InChI: InChI=1S/C26H21N3O3/c1-2-24(30)29-19-7-6-10-22(17-19)32-23-15-16-28-26(27)25(23)18-11-13-21(14-12-18)31-20-8-4-3-5-9-20/h2-17H,1H2,(H2,27,28)(H,29,30) | ||
| HET Code: KHD | PubChem: 71473900 | |
| DrugBank: - | ChEMBL: CHEMBL4461455 | |
| Molecular Formula: C26H21N3O3 | Mol. Weight: 423.1583 | logP: 6.0399 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 86.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 31.27 | 11.16 | Vinyl Carbonyl |  |
Binding Affinity |
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