Ligand
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