Ligand |
||
 | ||
| Ligand Name: 6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide | ||
| Canonical SMILES: C=CC(=O)N[C@H]1CCN(C1)c2ccc(C(=O)N)c(n2)Oc3ccc(cc3)Oc4ccccc4 | ||
| Standard InChI: InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1 | ||
| HET Code: GJA | PubChem: 118038535 | |
| DrugBank: - | ChEMBL: CHEMBL4241920 | |
| Molecular Formula: C25H24N4O4 | Mol. Weight: 444.17975 | logP: 3.646 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 8 | TPSA: 106.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 481 | A | 33.08 | 10.13 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |