Ligand |
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| Ligand Name: N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE | ||
| Canonical SMILES: C=CC(=O)Nc(c1)ccc(c12)ncnc2Nc3ccccc3 | ||
| Standard InChI: InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21) | ||
| HET Code: RBS | PubChem: 10401956 | |
| DrugBank: DB08462 | ChEMBL: CHEMBL1221699 | |
| Molecular Formula: C17H14N4O | Mol. Weight: 290.11676 | logP: 3.4979 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 66.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 345 | A | 27.65 | 13.5 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 126 nM |
| BindingDB | IC50 : >27000 nM , IC50 : 27000 nM |