Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(6,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazol-3-yl)methyl N'-[4-[[[2-[2-[4-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-2-oxoethoxy]acetyl]amino]butylamino]-2-oxoethoxy]acetyl]amino]methyl]cyclohexyl]carbamimidothioate
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Canonical SMILES
CC1(C)CN2C(CS\C(N)=N/[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8O[C@@H]4[C@]5(CCN6CC4CC4)c78)CC3)=CSC2=N1
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Compound Formula C48H69N9O9S2
Compound Structure
Protein Name
 Protein Info 
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
CL000064 Chem-1
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 3600 nM
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 8300 nM
   TI
   LI
   LO
   TS