Brief Information of the Compound and Protein
Compound Name
 Compound Info 
1-N-[3-[8-(1-adamantyl)-2,6-dioxo-1-propyl-7H-purin-3-yl]propyl]-4-N-[2-[3-[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]propanoylamino]ethyl]benzene-1,4-dicarboxamide
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 PubChem ID
CID: 166629761
Canonical SMILES
CCCn1c(=O)n(CCCNC(=O)c2ccc(cc2)C(=O)NCCNC(=O)CCNC(=O)CCCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)c2nc([nH]c2c1=O)C12CC3CC(CC(C3)C1)C2
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Compound Formula C63H72BF2N11O8S
Compound Structure
Protein Name
 Protein Info 
Adenosine receptor A2a
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
P29274
Gene Name
ADORA2A
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A
 Cell Line Info 
Homo sapiens (Human)  1
1
Kd = 50.12 nM
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