Ligand |
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| Ligand Name: N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide | ||
| Canonical SMILES: C=CC(=O)Nc(c1)ccc(c12)ncn2-c3cncc(n3)Nc4ccccc4 | ||
| Standard InChI: InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27) | ||
| HET Code: 37Q | PubChem: 11152476 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H16N6O | Mol. Weight: 356.13855 | logP: 3.6836 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 84.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 909 | A | 36.73 | 13.31 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 300 nM |