Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(3S)-3-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(6-aminohexanoylamino)hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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 PubChem ID
CID: 155522667
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
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Compound Formula C59H106N24O15S
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)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
CL000200 SUP-T1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS