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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 = 'BDBM50443544'   
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))
BDBM50443544
PNG
(CHEMBL3091684)
Show SMILES CC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C25H34N4O/c1-19(30)26-13-4-5-15-29(24-12-6-10-20-11-7-14-27-25(20)24)18-23-16-21-8-2-3-9-22(21)17-28-23/h2-3,7-9,11,14,23-24,28H,4-6,10,12-13,15-18H2,1H3,(H,26,30)/t23-,24+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/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
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443544
PNG
(CHEMBL3091684)
Show SMILES CC(=O)NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc12
Show InChI InChI=1S/C25H34N4O/c1-19(30)26-13-4-5-15-29(24-12-6-10-20-11-7-14-27-25(20)24)18-23-16-21-8-2-3-9-22(21)17-28-23/h2-3,7-9,11,14,23-24,28H,4-6,10,12-13,15-18H2,1H3,(H,26,30)/t23-,24+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 290n/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