Ligand |
||
 | ||
| Ligand Name: tert-Butyl ((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)carbamate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@H](NC(=O)OC(C)(C)C)C(=O)C(=O)NCc2ccccc2 | ||
| Standard InChI: InChI=1S/C20H27N3O5/c1-20(2,3)28-19(27)23-15(11-14-9-10-21-17(14)25)16(24)18(26)22-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-/m0/s1 | ||
| HET Code: 8X8 | PubChem: 155514794 | |
| DrugBank: - | ChEMBL: CHEMBL4440583 | |
| Molecular Formula: C20H27N3O5 | Mol. Weight: 389.19507 | logP: 1.2914 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 144 | A | 25.8 | 14.92 | Ketone |  |
Binding Affinity |
||
- |