Covpdb









Ligand
Ligand Name:   N-(tert-butoxycarbonyl)-L-alpha-glutamyl-N-[(1R)-1-(carboxycarbonyl)-3,3-difluoropropyl]-L-leucinamide
Ligand Type:   peptide-like
Ligand ID:   COVPDB169 PubChem:   487918
Synonym(s):  
  •   chembl163917
  • schembl13341259
  • bdbm50110146
  • q27453423
  • .alpha.-ketoacid-t-boc-glu-leu-(difluoro)aminobutyric acid
  • boc-l-glu-l-leu-[(3s)-2-oxo-3-(2,2-difluoroethyl)-betaala-]-oh
  • (3s)-3-((2s)-2-{(2s)-2-[(tert-butoxy)carbonylamino]-4-carboxybutanoylamino}-4-methylpentanoylamino)-5,5-difluoro-2-oxopentanoic acid
  • (3s)-3-[[(2s)-2-[[(2s)-2-(tert-butoxycarbonylamino)-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5,5-difluoro-2-oxo-pentanoic acid
  • (s)-3-[(s)-2-((s)-2-tert-butoxycarbonylamino-4-carboxy-butyrylamino)-4-methyl-pentanoylamino]-5,5-difluoro-2-oxo-pentanoic acid
show 8 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL163917
Canonical SMILES:   CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Standard InChI:   InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1
Molecular Formula:   C21H33F2N3O9 Mol. Weight:   509.21848 logP:   1.0691
HBD:   5 HBA:   7
#Rotatable Bonds:   14 TPSA:   188.2

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Polyprotein Q8QW30 (Q8QW30_9HEPC) Hepatitis C virus subtype 1b 1DXW 2ZF IC50 : 330 nM BindingDB SHOW
Genome polyprotein P26662 (POLG_HCVJA) Hepatitis C virus genotype 1b (isolate Japanese) (HCV) 1DY9 2ZF IC50 : 330 nM BindingDB SHOW