Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(2R)-2-[[(3R,6S,9R,12S,15R,20S,23R,26S,29R,32S)-3,6-bis(4-aminobutyl)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12-[(4-hydroxyphenyl)methyl]-29-[(4-methoxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-carbamimidamidopentanoic acid
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 PubChem ID
CID: 91933251
Canonical SMILES
COc1ccc(C[C@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC2=O)C(=O)N[C@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](N)CCCN=C(N)N)cc1
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Compound Formula C81H137N33O18S2
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
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 3.9 nM
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