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 | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB838 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
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 | ||
Molecular Formula: C36H46N4O9 | Mol. Weight: 678.3265 | logP: 2.871 |
HBD: 4 | HBA: 9 | |
#Rotatable Bonds: 16 | TPSA: 178.23 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Genome polyprotein | Q5UEA2 (Q5UEA2_9ENTO) | Coxsackievirus B3 | 3ZZ9 | G83 |
- |
- |
SHOW |
Replicase polyprotein 1ab | P0C6X7 (R1AB_SARS) | Severe acute respiratory syndrome coronavirus (SARS-CoV) | 3TNS | G83 |
- |
- |
SHOW |
Genome polyprotein | Q5UEA2 (Q5UEA2_9ENTO) | Coxsackievirus B3 | 3ZZC | G83 |
- |
- |
SHOW |
Genome polyprotein | A1E4A3 (A1E4A3_HED68) | Human enterovirus D68 (EV68) (EV-68) | 3ZVD | G83 |
- |
- |
SHOW |