Ligand |
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| Ligand Name: NVP-ABJ688 | ||
| Canonical SMILES: CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1 | ||
| Standard InChI: InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30) | ||
| HET Code: IHJ | PubChem: 5288618 | |
| DrugBank: - | ChEMBL: CHEMBL188139 | |
| Molecular Formula: C25H32N8O | Mol. Weight: 460.2699 | logP: 3.57298 |
| HBD: 1 | HBA: 9 | |
| #Rotatable Bonds: 8 | TPSA: 95.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 16.54 | 12.58 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 7 nM |
| BindingDB | IC50 : 7 nM |