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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 (CXCR4)' and Ligand = 'BDBM50443551'   
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 (CXCR4)


(Homo sapiens (Human))
BDBM50443551
PNG
(CHEMBL3091691)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cocn1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C27H35N5O/c28-12-3-4-14-31(26-11-5-9-21-10-6-13-29-27(21)26)18-25-15-22-7-1-2-8-23(22)16-32(25)17-24-19-33-20-30-24/h1-2,6-8,10,13,19-20,25-26H,3-5,9,11-12,14-18,28H2/t25-,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443551
PNG
(CHEMBL3091691)
Show SMILES NCCCCN(C[C@H]1Cc2ccccc2CN1Cc1cocn1)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C27H35N5O/c28-12-3-4-14-31(26-11-5-9-21-10-6-13-29-27(21)26)18-25-15-22-7-1-2-8-23(22)16-32(25)17-24-19-33-20-30-24/h1-2,6-8,10,13,19-20,25-26H,3-5,9,11-12,14-18,28H2/t25-,26+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 490n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair