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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50100599'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100599
PNG
(CHEMBL3327366)
Show SMILES NC(=N)NCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H36N8O2/c25-23(26)30-13-4-3-9-21(33)32-20(8-5-14-31-24(27)28)22(34)29-15-12-17-10-11-18-6-1-2-7-19(18)16-17/h1-2,6-7,10-11,16,20H,3-5,8-9,12-15H2,(H,29,34)(H,32,33)(H4,25,26,30)(H4,27,28,31)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 5.75E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50100599
PNG
(CHEMBL3327366)
Show SMILES NC(=N)NCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C24H36N8O2/c25-23(26)30-13-4-3-9-21(33)32-20(8-5-14-31-24(27)28)22(34)29-15-12-17-10-11-18-6-1-2-7-19(18)16-17/h1-2,6-7,10-11,16,20H,3-5,8-9,12-15H2,(H,29,34)(H,32,33)(H4,25,26,30)(H4,27,28,31)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 5.80E+4n/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 expressed in COS7 cells assessed as inhibition of [3H]inositol-phosphates formation after 90 mins by scintillation...


Bioorg Med Chem 22: 4759-69 (2014)


Article DOI: 10.1016/j.bmc.2014.07.004
BindingDB Entry DOI: 10.7270/Q2XG9SVZ
More data for this
Ligand-Target Pair