Ligand |
||
 | ||
| Ligand Name: N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-2Z-butenamide | ||
| Canonical SMILES: CCNC(=O)/C=C\C(=O)Nc1cc(O)nn1C2CCCCCC2 | ||
| Standard InChI: InChI=1S/C16H24N4O3/c1-2-17-14(21)9-10-15(22)18-13-11-16(23)19-20(13)12-7-5-3-4-6-8-12/h9-12H,2-8H2,1H3,(H,17,21)(H,18,22)(H,19,23)/b10-9- | ||
| HET Code: NZN | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H24N4O3 | Mol. Weight: 320.18484 | logP: 2.1148 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 96.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | B | 28.12 | 13.91 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |