Ligand |
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| Ligand Name: 3‐(7‐amino‐5‐(cyclohexylamino)‐[1,2,4]triazolo[1,5‐a][1,3,5]triazin‐2‐yl)‐2‐cyanoacrylamide | ||
| Canonical SMILES: NC(=O)/C(C#N)=C\c(n1)nc(n12)nc(nc2N)NC3CCCCC3 | ||
| Standard InChI: InChI=1S/C14H17N9O/c15-7-8(11(16)24)6-10-19-14-21-13(20-12(17)23(14)22-10)18-9-4-2-1-3-5-9/h6,9H,1-5H2,(H2,16,24)(H3,17,18,19,20,21,22)/b8-6- | ||
| HET Code: FKB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17N9O | Mol. Weight: 327.1556 | logP: 0.23838 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 4 | TPSA: 160.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 199 | A | 25.28 | 14.4 | Alpha-Cyanovinyl Carbonyl |  |
Binding Affinity |
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