Brief Information of the Compound and Protein
Compound Name
 Compound Info 
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
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 PubChem ID
CID: 5275843
SID: 14965472
Canonical SMILES
NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
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Compound Formula C36H47N11O6
Compound Structure
Protein Name
 Protein Info 
C-X-C chemokine receptor type 4
Protein Classification
Membrane receptor
>
Family A G protein-coupled receptor
>
Peptide receptor (family A GPCR)
>
Chemokine receptor
>
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
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  2
1
IC50 = 8.4 nM
   TI
   LI
   LO
   TS
2
IC50 = 35 nM
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 84 nM
   TI
   LI
   LO
   TS
2
IC50 = 126 nM
   TI
   LI
   LO
   TS
3
IC50 = 1200 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4 nM