Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(2E)-1-[6-[[3-[[3-[2-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octane-1-carbonyl]amino]ethylamino]-3-oxopropyl]amino]-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
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 PubChem ID
CID: 166631966
Canonical SMILES
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)C12CCC(CC1)(CC2)C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCC[N+]1=C(\C=C\C=C\C=C2\N(C)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
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Compound Formula C60H80N10O12S2
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)
>
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)  1
1
Ki = 199.53 nM
   TI
   LI
   LO
   TS
CL000050 HEK293-A
 Cell Line Info 
Homo sapiens (Human)  5
1
Kd = 44.67 nM
   TI
   LI
   LO
   TS
2
Kd = 138.04 nM
   TI
   LI
   LO
   TS
3
Ki = 0.7079 nM
   TI
   LI
   LO
   TS
4
Ki = 7.413 nM
   TI
   LI
   LO
   TS
5
Ki = 398.11 nM
   TI
   LI
   LO
   TS