Ligand |
||
 | ||
| Ligand Name: (2S)-2-[5-(3-chlorobenzyl)-2-oxooxazolidin-3-yl]-4-methyl-N-[(S)-1-oxo-3-{(S)-2-oxopyrrolidin-3-yl} propan-2-yl] pentanamide | ||
| Canonical SMILES: Clc1cc(ccc1)C[C@H]2OC(=O)N(C2)[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O | ||
| Standard InChI: InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19+,20-/m0/s1 | ||
| HET Code: V45 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H30ClN3O5 | Mol. Weight: 463.1874 | logP: 2.3279 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 104.81 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 18.18 | 15.16 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 15300 nM |