Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(2S,3S,4R,5R)-5-[6-[4-[[2-[[(2R)-2-[[(2R)-2-[6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]butylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
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 PubChem ID
CID: 166629426
Canonical SMILES
CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCCCCNC(=O)COc3ccc(\C=C\C4=[N+]5C(C=C4)=Cc4ccc(-c6cccs6)n4[B-]5(F)F)cc3)ncnc12
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Compound Formula C53H64BF2N13O10S
Compound Structure
Protein Name
 Protein Info 
Adenosine receptor A1
Protein Classification
Membrane receptor
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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
P25099
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)  1
1
Kd = 1778.28 nM
   TI
   LI
   LO
   TS