Brief Information of the Compound and Protein
Compound Name
1',1'',1''',1'''',1''''',1'''''',1''''''',1''''''''-(5,5',5'',5'''-(1',1'',1''',1''''-(5,5'-(4,4'-bipyridine-1,1'-diium-1,1'-diyl)bis(benzene-5,3,1-triyl))tetrakis(methylene)tetrakis(4',4''-bipyridine-1,1'-diium-1',1'-diyl))tetrakis(methylene)tetrakis(benzene-5,3,1-triyl))octakis(methylene)octakis(1-(3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propyl)-4',4''-bipyridine-1,1'-diium)hexafluorophosphate (V)
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PubChem ID
CID: 71450125
Canonical SMILES
Cc1cn(CCC[n+]2ccc(-c3cc[n+](Cc4cc(C[n+]5ccc(-c6cc[n+](CCCn7cc(C)c(=O)[nH]c7=O)cc6)cc5)cc(C[n+]5ccc(-c6cc[n+](Cc7cc(C[n+]8ccc(-c9cc[n+](Cc%10cc(C[n+]%11ccc(-c%12cc[n+](CCCn%13cc(C)c(=O)[nH]c%13=O)cc%12)cc%11)cc(C[n+]%11ccc(-c%12cc[n+](CCCn%13cc(C)c(=O)[nH]c%13=O)cc%12)cc%11)c%10)cc9)cc8)cc(-[n+]8ccc(-c9cc[n+](-c%10cc(C[n+]%11ccc(-c%12cc[n+](Cc%13cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)c%13)cc%12)cc%11)cc(C[n+]%11ccc(-c%12cc[n+](Cc%13cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)cc(C[n+]%14ccc(-c%15cc[n+](CCCn%16cc(C)c(=O)[nH]c%16=O)cc%15)cc%14)c%13)cc%12)cc%11)c%10)cc9)cc8)c7)cc6)cc5)c4)cc3)cc2)c(=O)[nH]c1=O.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
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Compound Formula C246H242F156N42O16P26
Compound Structure
Protein Name
C-X-C chemokine receptor type 4
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
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Peptide receptor (family A GPCR)
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Chemokine receptor
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CXC chemokine receptor
Uniprot ID
P61073
Gene Name
CXCR4
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000200 SUP-T1 Homo sapiens (Human)  4
1
IC50 = 207.37513 nM
   TI
   LI
   LO
   TS
2
IC50 = 209.935317 nM
   TI
   LI
   LO
   TS
3
IC50 = 235.537185 nM
   TI
   LI
   LO
   TS
4
IC50 = 326.423816 nM
   TI
   LI
   LO
   TS
CL000570 U87.CD4.CXCR4 Homo sapiens (Human)  1
1
IC50 = 272.659893 nM
   TI
   LI
   LO
   TS