Ligand |
||
 | ||
| Ligand Name: Cov_HetLib053 | ||
| Canonical SMILES: N#Cc1ncc[nH]1 | ||
| Standard InChI: InChI=1S/C4H3N3/c5-3-4-6-1-2-7-4/h1-2H,(H,6,7) | ||
| HET Code: USA | PubChem: 564456 | |
| DrugBank: - | ChEMBL: CHEMBL4582852 | |
| Molecular Formula: C4H3N3 | Mol. Weight: 93.0327 | logP: 0.28138 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 0 | TPSA: 52.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 145 | A | 23.0 | 11.59 | Nitrile |  |
Binding Affinity |
||
- |