Ligand |
||
 | ||
| Ligand Name: Z4439011607 | ||
| Canonical SMILES: c1ccncc1[C@H](C(=O)NC(C)(C)C)N(C(=O)C=C)c2cc(on2)C(C)(C)C | ||
| Standard InChI: InChI=1S/C21H28N4O3/c1-8-17(26)25(16-12-15(28-24-16)20(2,3)4)18(14-10-9-11-22-13-14)19(27)23-21(5,6)7/h8-13,18H,1H2,2-7H3,(H,23,27)/t18-/m1/s1 | ||
| HET Code: UHS | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H28N4O3 | Mol. Weight: 384.21616 | logP: 3.5421 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 88.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 20.16 | 13.5 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |