Ligand |
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| Ligand Name: 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile | ||
| Canonical SMILES: FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O | ||
| Standard InChI: InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2 | ||
| HET Code: ORH | PubChem: 46865101 | |
| DrugBank: - | ChEMBL: CHEMBL1084114 | |
| Molecular Formula: C19H20F3N5O2 | Mol. Weight: 407.15692 | logP: 2.16068 |
| HBD: 0 | HBA: 7 | |
| #Rotatable Bonds: 5 | TPSA: 83.92 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Triple Bond | CYS 1025 | X | 16.98 | 12.86 | Nitrile |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 17 nM |
| BindingDB | IC50 : 17 nM |