Brief Information of the Compound and Protein
Compound Name
 Compound Info 
4-[5-amino-4-benzoyl-3-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-N-[4-[4-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]butyl]benzamide
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 PubChem ID
CID: 168296441
Canonical SMILES
Nc1sc(c(c1C(=O)c1ccccc1)-c1cccc(c1)C(F)(F)F)-c1ccc(cc1)C(=O)NCCCCc1ccc(Nc2ncnc3n(cnc23)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
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Compound Formula C45H40F3N7O6S
Compound Structure
Protein Name
 Protein Info 
Adenosine receptor A1
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
>
Small molecule receptor (family A GPCR)
>
Nucleotide-like receptor (family A GPCR)
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Adenosine receptor
Uniprot ID
P30542
Gene Name
ADORA1
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000386 Flp-In-CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 223.87 nM
   TI
   LI
   LO
   TS
2
EC50 > 10000 nM
   TI
   LI
   LO
   TS