Ligand |
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| Ligand Name: ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido]-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)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C36H46N4O9/c1-5-47-30(41)17-16-27(21-26-18-19-37-32(26)43)38-33(44)28(20-24-12-8-6-9-13-24)39-34(45)29(22-31(42)49-36(2,3)4)40-35(46)48-23-25-14-10-7-11-15-25/h6-17,26-29H,5,18-23H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/b17-16+/t26-,27+,28-,29-/m0/s1 | ||
| HET Code: G83 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C36H46N4O9 | Mol. Weight: 678.3265 | logP: 2.871 |
| HBD: 4 | HBA: 9 | |
| #Rotatable Bonds: 16 | TPSA: 178.23 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 31.17 | 15.16 | Vinyl Carbonyl |  |
Binding Affinity |
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