Ligand |
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| Ligand Name: 3-AMINO-s-Triazole | ||
| Canonical SMILES: Nc1nc[nH]n1 | ||
| Standard InChI: InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) | ||
| HET Code: 3TR | PubChem: 1639 | |
| DrugBank: - | ChEMBL: CHEMBL232801 | |
| Molecular Formula: C2H4N4 | Mol. Weight: 84.043594 | logP: -0.6131 |
| HBD: 2 | HBA: 3 | |
| #Rotatable Bonds: 0 | TPSA: 67.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | HIS 64 | A | 43.88 | -0.74 | Amitrole |  |
Binding Affinity |
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