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BDBM50166094 CHEMBL373155::N-{3-[(2S,5S,11R,14S)-11-(4-Hydroxy-benzyl)-13,14-dimethyl-5-naphthalen-2-ylmethyl-3,6,9,12,15-pentaoxo-1,4,7,10,13pentaaza-cyclopentadec-2-yl]-propyl}-guanidine

SMILES: C[C@@H]1N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O

InChI Key: InChIKey=DOIPLWFMCRABRU-QGQKXLEHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50166094   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50166094
PNG
(CHEMBL373155 | N-{3-[(2S,5S,11R,14S)-11-(4-Hydroxy...)
Show SMILES C[C@@H]1N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
Show InChI InChI=1S/C34H42N8O6/c1-20-30(45)40-26(8-5-15-37-34(35)36)32(47)41-27(18-22-9-12-23-6-3-4-7-24(23)16-22)31(46)38-19-29(44)39-28(33(48)42(20)2)17-21-10-13-25(43)14-11-21/h3-4,6-7,9-14,16,20,26-28,43H,5,8,15,17-19H2,1-2H3,(H,38,46)(H,39,44)(H,40,45)(H,41,47)(H4,35,36,37)/t20-,26-,27-,28+/m0/s1
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Similars

Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of [125I]-SDF-1 binding to C-X-C chemokine receptor type 4 (CXCR4) expressed in CHO cells


J Med Chem 48: 3280-9 (2005)


Article DOI: 10.1021/jm050009h
BindingDB Entry DOI: 10.7270/Q24X5790
More data for this
Ligand-Target Pair