Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(2S)-2-[[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-naphthalen-2-ylpropylidene]amino]-9,26-bis(3-carbamimidamidopropyl)-5,8,11,14,22,25,28,31-octahydroxy-23-[3-[(C-hydroxycarbonimidoyl)amino]propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2-oxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriaconta-4,7,10,13,21,24,27,30-octaen-20-yl]-hydroxymethylidene]amino]-5-carbamimidamidopentanoic acid
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 PubChem ID
CID: 56947144
Canonical SMILES
NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
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Compound Formula C90H141N33O18S2
Compound Structure
Protein Name
 Protein Info 
C-X-C chemokine receptor type 4
Protein Classification
Membrane receptor
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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
CL000247 MT-4
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 3.3 nM
   TI
   LI
   LO
   TS