Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(4R,7S,10S,13S,16S)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
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 PubChem ID
CID: 121595994
Canonical SMILES
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
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Compound Formula C41H59N13O9S2
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)
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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
CL000108 CCRF-CEM
 Cell Line Info 
Homo sapiens (Human)  3
1
IC50 = 40 nM
   TI
   LI
   LO
   TS
2
IC50 = 53 nM
   TI
   LI
   LO
   TS
3
IC50 = 338 nM
   TI
   LI
   LO
   TS
CL000007 HT-29
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 64 nM
   TI
   LI
   LO
   TS