Ligand |
||
 | ||
| Ligand Name: ethyl (2E,4S)-4-[(2S)-2-[(2S,3R)-3-(tert-butoxy)-2-{[(tert-butoxy)carbonyl]amino}butanamido]-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]([C@@H](C)OC(C)(C)C)NC(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C33H50N4O8/c1-9-43-26(38)16-15-24(20-23-17-18-34-28(23)39)35-29(40)25(19-22-13-11-10-12-14-22)36-30(41)27(21(2)44-32(3,4)5)37-31(42)45-33(6,7)8/h10-16,21,23-25,27H,9,17-20H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b16-15+/t21-,23+,24-,25+,27+/m1/s1 | ||
| HET Code: G86 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C33H50N4O8 | Mol. Weight: 630.36285 | logP: 2.9411 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 14 | TPSA: 161.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 30.59 | 15.04 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |