Ligand |
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| Ligand Name: ethyl (2E,4S)-4-{[(tert-butoxy)carbonyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
| Canonical SMILES: CCOC(=O)/C=C/[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1CCNC1=O | ||
| Standard InChI: InChI=1S/C16H26N2O5/c1-5-22-13(19)7-6-12(10-11-8-9-17-14(11)20)18-15(21)23-16(2,3)4/h6-7,11-12H,5,8-10H2,1-4H3,(H,17,20)(H,18,21)/b7-6+/t11-,12+/m0/s1 | ||
| HET Code: G74 | PubChem: 10903510 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H26N2O5 | Mol. Weight: 326.18417 | logP: 1.5252 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 93.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 24.96 | 14.78 | Vinyl Carbonyl |  |
Binding Affinity |
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