Ligand |
||
 | ||
| Ligand Name: propan-2-yl N-[(1S)-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate | ||
| Canonical SMILES: c1ccccc1C[C@H](NC(=O)OC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O | ||
| Standard InChI: InChI=1S/C20H27N3O5/c1-13(2)28-20(27)23-17(10-14-6-4-3-5-7-14)19(26)22-16(12-24)11-15-8-9-21-18(15)25/h3-7,12-13,15-17H,8-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1 | ||
| HET Code: GHY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H27N3O5 | Mol. Weight: 389.19507 | logP: 0.9422 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 147 | A | 15.97 | 14.33 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1246 nM |