Ligand |
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| Ligand Name: N-[4-(pyrimidin-2-yl)phenyl]prop-2-enamide | ||
| Canonical SMILES: C=CC(=O)Nc1ccc(cc1)-c2ncccn2 | ||
| Standard InChI: InChI=1S/C13H11N3O/c1-2-12(17)16-11-6-4-10(5-7-11)13-14-8-3-9-15-13/h2-9H,1H2,(H,16,17) | ||
| HET Code: 9Z2 | PubChem: 134274818 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H11N3O | Mol. Weight: 225.09021 | logP: 2.2681 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 54.88 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 80 | A | 26.3 | 12.95 | Vinyl Carbonyl |  |
Binding Affinity |
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