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 | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB834 | 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)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 | ||
Molecular Formula: C28H33N3O6 | Mol. Weight: 507.23694 | logP: 2.6544 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 12 | TPSA: 122.83 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Genome polyprotein | A1E4A3 (A1E4A3_HED68) | Human enterovirus D68 (EV68) (EV-68) | 3ZVA | G75 |
- |
- |
SHOW |
Replicase polyprotein 1ab | P0C6X7 (R1AB_SARS) | Severe acute respiratory syndrome coronavirus (SARS-CoV) | 3SZN | G75 |
- |
- |
SHOW |
Genome polyprotein | Q5UEA2 (Q5UEA2_9ENTO) | Coxsackievirus B3 | 3ZZ6 | G75 |
- |
- |
SHOW |