Ligand |
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| Ligand Name: ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)CCc2ccccc2 | ||
| Standard InChI: InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9+/t16-,17+/m0/s1 | ||
| HET Code: 5GH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H26N2O4 | Mol. Weight: 358.18927 | logP: 1.7495 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 9 | TPSA: 84.5 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 19.73 | 12.87 | Vinyl Carbonyl |  |
Binding Affinity |
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