Ligand |
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| Ligand Name: 5-ethyl-1,3-dioxan-5-yl N-[(1S)-3-methyl-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}butyl]carbamate | ||
| Canonical SMILES: C1OCOCC1(CC)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O | ||
| Standard InChI: InChI=1S/C20H33N3O7/c1-4-20(10-28-12-29-11-20)30-19(27)23-16(7-13(2)3)18(26)22-15(9-24)8-14-5-6-21-17(14)25/h9,13-16H,4-8,10-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)/t14-,15-,16-/m0/s1 | ||
| HET Code: QZG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H33N3O7 | Mol. Weight: 427.23184 | logP: 0.4903 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 132.06 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 148 | A | 20.88 | 14.39 | Aldehyde |  |
Binding Affinity |
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