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PubMed code 20443225

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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))		BDBM50316633
PNG
((S)-N-((4-(3-(dimethylamino)propyl)isoquinolin-3-y...)
Show SMILES CN(C)CCCc1c(CN(C)[C@H]2CCCc3cccnc23)ncc2ccccc12 |r|
Show InChI InChI=1S/C25H32N4/c1-28(2)16-8-13-22-21-12-5-4-9-20(21)17-27-23(22)18-29(3)24-14-6-10-19-11-7-15-26-25(19)24/h4-5,7,9,11-12,15,17,24H,6,8,10,13-14,16,18H2,1-3H3/t24-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells

Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50316634
PNG
((S)-2-(dimethylamino)-N-((3-((methyl(5,6,7,8-tetra...)
Show SMILES CN(C)CC(=O)NCc1c(CN(C)[C@H]2CCCc3cccnc23)ncc2ccccc12 |r|
Show InChI InChI=1S/C25H31N5O/c1-29(2)17-24(31)28-15-21-20-11-5-4-8-19(20)14-27-22(21)16-30(3)23-12-6-9-18-10-7-13-26-25(18)23/h4-5,7-8,10-11,13-14,23H,6,9,12,15-17H2,1-3H3,(H,28,31)/t23-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells

Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50315287
PNG
((R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,...)
Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m1/s1
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PubMed
n/an/a 36n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells

Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%