Ligand |
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| Ligand Name: NVP-ABE854 | ||
| Canonical SMILES: CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(nc23)C#N)CC1 | ||
| Standard InChI: InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24) | ||
| HET Code: IHE | PubChem: 5288616 | |
| DrugBank: DB07965 | ChEMBL: CHEMBL363847 | |
| Molecular Formula: C19H28N8 | Mol. Weight: 368.24368 | logP: 1.68998 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 85.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 25 | A | 18.02 | 12.11 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 6 nM |
| BindingDB | IC50 : 6 nM |