Ligand |
||
Ligand Name: ethyl (2E,4S)-4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB836 | PubChem: 44578826 | |
Synonym(s):
|
||
DrugBank: - | ChEMBL: CHEMBL477398 | |
Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2 | ||
Standard InChI: InChI=1S/C25H35N3O6/c1-5-33-21(29)12-11-19(16-18-13-14-26-22(18)30)27-23(31)20(15-17-9-7-6-8-10-17)28-24(32)34-25(2,3)4/h6-12,18-20H,5,13-16H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/b12-11+/t18-,19+,20-/m0/s1 | ||
Molecular Formula: C25H35N3O6 | Mol. Weight: 473.2526 | logP: 2.2527 |
HBD: 3 | HBA: 6 | |
#Rotatable Bonds: 10 | TPSA: 122.83 |
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 | 3ZZ7 | G81 |
- |
- |
SHOW |
Replicase polyprotein 1ab | P0C6X7 (R1AB_SARS) | Severe acute respiratory syndrome coronavirus (SARS-CoV) | 3TIT | G81 |
- |
- |
SHOW |