Brief Information of the Compound and Protein
Compound Name
 Compound Info 
3-(4-(2-(6-(4-(9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxytetrahydrofuran-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: 16109359
SID: 24756127
Canonical SMILES
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)ncnc32)[C@H](O)[C@@H]1O
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Compound Formula C45H51BF2N10O7S
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)
>
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 = 3.388 nM
   TI
   LI
   LO
   TS
2
Kd = 158.49 nM
   TI
   LI
   LO
   TS
CL000386 Flp-In-CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Kd = 1023.29 nM
   TI
   LI
   LO
   TS