Ligand |
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| Ligand Name: N-benzyl-2-cyanopyrimidine-5-carboxamide | ||
| Canonical SMILES: N#Cc1ncc(cn1)C(=O)NCc2ccccc2 | ||
| Standard InChI: InChI=1S/C13H10N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-5,8-9H,7H2,(H,17,18) | ||
| HET Code: 2UQ | PubChem: 118711629 | |
| DrugBank: - | ChEMBL: CHEMBL3326421 | |
| Molecular Formula: C13H10N4O | Mol. Weight: 238.08546 | logP: 1.27828 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 78.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 345 | A | 14.73 | 13.41 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 113000 nM |