Ligand |
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| Ligand Name: ethyl (2E,4S)-4-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C28H33N3O6/c1-2-36-25(32)14-13-23(18-22-15-16-29-26(22)33)30-27(34)24(17-20-9-5-3-6-10-20)31-28(35)37-19-21-11-7-4-8-12-21/h3-14,22-24H,2,15-19H2,1H3,(H,29,33)(H,30,34)(H,31,35)/b14-13+/t22-,23+,24-/m0/s1 | ||
| HET Code: G75 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H33N3O6 | Mol. Weight: 507.23694 | logP: 2.6544 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 12 | TPSA: 122.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 18.22 | 15.04 | Vinyl Carbonyl |  |
Binding Affinity |
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