Ligand |
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| Ligand Name: benzyl N-[(1S)-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](C=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C24H27N3O5/c28-15-20(14-19-11-12-25-22(19)29)26-23(30)21(13-17-7-3-1-4-8-17)27-24(31)32-16-18-9-5-2-6-10-18/h1-10,15,19-21H,11-14,16H2,(H,25,29)(H,26,30)(H,27,31)/t19-,20-,21-/m0/s1 | ||
| HET Code: GHX | PubChem: 44578234 | |
| DrugBank: - | ChEMBL: CHEMBL478401 | |
| Molecular Formula: C24H27N3O5 | Mol. Weight: 437.19507 | logP: 1.734 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 10 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 147 | A | 16.42 | 14.69 | Aldehyde |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1767 nM |