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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 = 'BDBM50270037'   
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))		BDBM50270037
PNG
(CHEMBL4070843)
Show SMILES O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1 |r|
Show InChI InChI=1S/C29H42N4O2S/c34-36(35)17-12-23(13-18-36)20-30-14-3-4-16-33(28-11-5-9-24-10-6-15-31-29(24)28)22-27-19-25-7-1-2-8-26(25)21-32-27/h1-2,6-8,10,15,23,27-28,30,32H,3-5,9,11-14,16-22H2/t27-,28+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50270037
PNG
(CHEMBL4070843)
Show SMILES O=S1(=O)CCC(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc23)CC1 |r|
Show InChI InChI=1S/C29H42N4O2S/c34-36(35)17-12-23(13-18-36)20-30-14-3-4-16-33(28-11-5-9-24-10-6-15-31-29(24)28)22-27-19-25-7-1-2-8-26(25)21-32-27/h1-2,6-8,10,15,23,27-28,30,32H,3-5,9,11-14,16-22H2/t27-,28+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>3.00E+4n/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF...

J Med Chem 61: 946-979 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01420
BindingDB Entry DOI: 10.7270/Q2KH0QTH
More data for this
Ligand-Target Pair