Ligand
Ligand Name:   (2E)-3-[4-(dimethylamino)phenyl]-N-[(1S)-1-{[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl}-2-phenylethyl]prop-2-enamide
Ligand Type:   non-polymer
Ligand ID:   COVPDB860 PubChem:   44578236
Synonym(s):  
  •   nalpha-{(2e)-3-[4-(dimethylamino)phenyl]prop-2-enoyl}-n-{(2s)-1-oxo-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}-l-phenylalaninamide
  • chembl515638
  • q27460732
show 2 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL515638
Canonical SMILES:   CN(C)c1ccc(cc1)/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O
Standard InChI:   InChI=1S/C27H32N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,18,21-22,24H,14-17H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1
Molecular Formula:   C27H32N4O4 Mol. Weight:   476.24237 logP:   1.7032
HBD:   3 HBA:   5
#Rotatable Bonds:   11 TPSA:   107.61

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) 5C1U GHV
-
-
SHOW