Ligand |
||
 | ||
| Ligand Name: ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanamido]-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](COC(C)(C)C)NC(=O)OCc3ccccc3 | ||
| Standard InChI: InChI=1S/C35H46N4O8/c1-5-45-30(40)17-16-27(21-26-18-19-36-31(26)41)37-32(42)28(20-24-12-8-6-9-13-24)38-33(43)29(23-47-35(2,3)4)39-34(44)46-22-25-14-10-7-11-15-25/h6-17,26-29H,5,18-23H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/b17-16+/t26-,27+,28-,29-/m0/s1 | ||
| HET Code: G85 | PubChem: 52914324 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C35H46N4O8 | Mol. Weight: 650.33154 | logP: 2.9543 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 16 | TPSA: 161.16 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 145 | A | 25.55 | 14.77 | Vinyl Carbonyl |  |
Binding Affinity |
||
- |