Ligand
Ligand Name:   propan-2-yl N-[(1S)-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate
Ligand Type:   non-polymer
Ligand ID:   COVPDB862 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1ccccc1C[C@H](NC(=O)OC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O
Standard InChI:   InChI=1S/C20H27N3O5/c1-13(2)28-20(27)23-17(10-14-6-4-3-5-7-14)19(26)22-16(12-24)11-15-8-9-21-18(15)25/h3-7,12-13,15-17H,8-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,27)/t15-,16-,17-/m0/s1
Molecular Formula:   C20H27N3O5 Mol. Weight:   389.19507 logP:   0.9422
HBD:   3 HBA:   5
#Rotatable Bonds:   9 TPSA:   113.6

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) 5C1Y GHY IC50 : 1246 nM PDBBind SHOW