Brief Information of the Compound and Protein
Compound Name
 Compound Info 
3-(4-(2-(6-(4-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-ylamino)butylamino)-6-oxohexylamino)-2-oxoethoxy)styryl)-5,5-difluoro-7-(thiophen-2-yl)-5H-dipyrrolo[1,2-c:1',2'-f][1,3,2]diazaborinin-4-ium-5-uide
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 PubChem ID
CID: 16109362
SID: 24756130
Canonical SMILES
O=C(CCCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)NCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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Compound Formula C43H48BF2N9O7S
Compound Structure
Protein Name
 Protein Info 
Adenosine receptor A1
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
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Small molecule receptor (family A GPCR)
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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
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
EC50 = 5.129 nM
   TI
   LI
   LO
   TS
2
Kd = 223.87 nM
   TI
   LI
   LO
   TS
CL000386 Flp-In-CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Kd = 588.84 nM
   TI
   LI
   LO
   TS