Ligand |
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Ligand Name: ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB258 | 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(=O)NCCC3CC3 | ||
Standard InChI: InChI=1S/C27H36N4O6/c1-2-37-23(32)11-10-21(17-20-13-15-28-24(20)33)30-25(34)22(16-19-6-4-3-5-7-19)31-27(36)26(35)29-14-12-18-8-9-18/h3-7,10-11,18,20-22H,2,8-9,12-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/b11-10+/t20-,21+,22-/m0/s1 | ||
Molecular Formula: C27H36N4O6 | Mol. Weight: 512.2635 | logP: 0.7605 |
HBD: 4 | HBA: 6 | |
#Rotatable Bonds: 13 | TPSA: 142.7 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Genome polyprotein | A9XG43 (A9XG43_HE71) | Human enterovirus 71 (EV71) (EV-71) | 5DP8 | 5ED | IC50 : 440 nM | PDBBind | SHOW |