Ligand |
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| Ligand Name: PD168393 | ||
| Canonical SMILES: C=CC(=O)Nc(c1)ccc(c12)ncnc2Nc3cccc(Br)c3 | ||
| Standard InChI: InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22) | ||
| HET Code: DJK | PubChem: 4708 | |
| DrugBank: DB07662 | ChEMBL: CHEMBL285063 | |
| Molecular Formula: C17H13BrN4O | Mol. Weight: 368.02728 | logP: 4.2604 |
| 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 | 28.21 | 11.52 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 73 nM |
| BindingDB | IC50 : 340->27000 nM , IC50 : 27000 nM , IC50 : 340 nM , IC50 : 2810 nM |