Ligand |
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| Ligand Name: NVP-ABI491 | ||
| Canonical SMILES: c1cncn1CCCOc2ccccc2Nc(nc(n3)C#N)c(c34)ncn4C5CCCC5 | ||
| Standard InChI: InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29) | ||
| HET Code: IHI | PubChem: 11464526 | |
| DrugBank: DB07967 | ChEMBL: CHEMBL188865 | |
| Molecular Formula: C23H24N8O | Mol. Weight: 428.2073 | logP: 4.22228 |
| HBD: 1 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 106.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.38 | 12.47 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 3.5 nM |
| BindingDB | IC50 : 3.5 nM |