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PubChem AID 463107

Compile data set for download or QSAR
Found 20 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
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75592
PNG
(6-methyl-2-nitro-3-[2-[2-(trifluoromethyl)phenoxy]...)
Show SMILES Cc1ccc(OCCOc2ccccc2C(F)(F)F)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C15H13F3N2O4/c1-10-6-7-13(14(19-10)20(21)22)24-9-8-23-12-5-3-2-4-11(12)15(16,17)18/h2-7H,8-9H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75601
PNG
(6-methyl-2-nitro-3-[2-(2,4,6-trichlorophenoxy)etho...)
Show SMILES Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H11Cl3N2O4/c1-8-2-3-12(14(18-8)19(20)21)22-4-5-23-13-10(16)6-9(15)7-11(13)17/h2-3,6-7H,4-5H2,1H3
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n/an/an/an/a 570n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM47493
PNG
(3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methyl-2-nitro...)
Show SMILES Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H12Cl2N2O4/c1-9-2-4-13(14(17-9)18(19)20)22-7-6-21-12-5-3-10(15)8-11(12)16/h2-5,8H,6-7H2,1H3
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n/an/an/an/a 162n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75591
PNG
(6-methyl-3-[3-(6-methyl-2-nitro-pyridin-3-yl)oxypr...)
Show SMILES Cc1ccc(OCCCOc2ccc(C)nc2[N+]([O-])=O)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C15H16N4O6/c1-10-4-6-12(14(16-10)18(20)21)24-8-3-9-25-13-7-5-11(2)17-15(13)19(22)23/h4-7H,3,8-9H2,1-2H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75605
PNG
(2-chloro-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-(meth...)
Show SMILES COCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
Show InChI InChI=1S/C15H14Cl3NO3/c1-20-9-11-3-5-14(15(18)19-11)22-7-6-21-13-4-2-10(16)8-12(13)17/h2-5,8H,6-7,9H2,1H3
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n/an/an/an/a 1.20E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75607
PNG
(2-[2-(2,4-dichlorophenoxy)ethoxy]-6-methyl-3-pyrid...)
Show SMILES Cc1ccc(C#N)c(OCCOc2ccc(Cl)cc2Cl)n1
Show InChI InChI=1S/C15H12Cl2N2O2/c1-10-2-3-11(9-18)15(19-10)21-7-6-20-14-5-4-12(16)8-13(14)17/h2-5,8H,6-7H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75593
PNG
(6-methyl-2-nitro-3-(2-phenoxyethoxy)pyridine | CYM...)
Show SMILES Cc1ccc(OCCOc2ccccc2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H14N2O4/c1-11-7-8-13(14(15-11)16(17)18)20-10-9-19-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75600
PNG
(3-[2-(2,4-dichlorophenyl)ethoxy]-6-methyl-2-nitro-...)
Show SMILES Cc1ccc(OCCc2ccc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H12Cl2N2O3/c1-9-2-5-13(14(17-9)18(19)20)21-7-6-10-3-4-11(15)8-12(10)16/h2-5,8H,6-7H2,1H3
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n/an/an/an/a 2.10E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75590
PNG
(6-methyl-3-[2-(6-methyl-2-nitro-pyridin-3-yl)oxyet...)
Show SMILES Cc1ccc(OCCOc2ccc(C)nc2[N+]([O-])=O)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H14N4O6/c1-9-3-5-11(13(15-9)17(19)20)23-7-8-24-12-6-4-10(2)16-14(12)18(21)22/h3-6H,7-8H2,1-2H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75602
PNG
(2,6-dibromo-3-[2-(2,4-dichlorophenoxy)ethoxy]pyrid...)
Show SMILES Clc1ccc(OCCOc2ccc(Br)nc2Br)c(Cl)c1
Show InChI InChI=1S/C13H9Br2Cl2NO2/c14-12-4-3-11(13(15)18-12)20-6-5-19-10-2-1-8(16)7-9(10)17/h1-4,7H,5-6H2
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n/an/an/an/a 46.3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75606
PNG
(2-chloro-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-(fluo...)
Show SMILES FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
Show InChI InChI=1S/C14H11Cl3FNO2/c15-9-1-3-12(11(16)7-9)20-5-6-21-13-4-2-10(8-18)19-14(13)17/h1-4,7H,5-6,8H2
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n/an/an/an/a 45.5n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75597
PNG
(3-[2-(2-chloranyl-4-methoxy-phenoxy)ethoxy]-6-meth...)
Show SMILES COc1ccc(OCCOc2ccc(C)nc2[N+]([O-])=O)c(Cl)c1
Show InChI InChI=1S/C15H15ClN2O5/c1-10-3-5-14(15(17-10)18(19)20)23-8-7-22-13-6-4-11(21-2)9-12(13)16/h3-6,9H,7-8H2,1-2H3
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n/an/an/an/a 3.90E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75604
PNG
(2-bromo-3-[2-(2,4-dichlorophenoxy)ethoxy]-6-methyl...)
Show SMILES Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1
Show InChI InChI=1S/C14H12BrCl2NO2/c1-9-2-4-13(14(15)18-9)20-7-6-19-12-5-3-10(16)8-11(12)17/h2-5,8H,6-7H2,1H3
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n/an/an/an/a 52n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75589
PNG
(3-[2-(4-bromanylphenoxy)ethoxy]-6-methyl-2-nitro-p...)
Show SMILES Cc1ccc(OCCOc2ccc(Br)cc2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H13BrN2O4/c1-10-2-7-13(14(16-10)17(18)19)21-9-8-20-12-5-3-11(15)4-6-12/h2-7H,8-9H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75598
PNG
(3-[2-(2,4-dimethylphenoxy)ethoxy]-6-methyl-2-nitro...)
Show SMILES Cc1ccc(OCCOc2ccc(C)nc2[N+]([O-])=O)c(C)c1
Show InChI InChI=1S/C16H18N2O4/c1-11-4-6-14(12(2)10-11)21-8-9-22-15-7-5-13(3)17-16(15)18(19)20/h4-7,10H,8-9H2,1-3H3
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n/an/an/an/a 7.20E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75596
PNG
(3-[2-(2,4-dichlorophenoxy)ethoxy]-2-pyridinecarbox...)
Show SMILES COC(=O)c1ncccc1OCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H13Cl2NO4/c1-20-15(19)14-13(3-2-6-18-14)22-8-7-21-12-5-4-10(16)9-11(12)17/h2-6,9H,7-8H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75599
PNG
(6-methyl-2-nitro-3-[2-(4-phenoxyphenoxy)ethoxy]pyr...)
Show SMILES Cc1ccc(OCCOc2ccc(Oc3ccccc3)cc2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C20H18N2O5/c1-15-7-12-19(20(21-15)22(23)24)26-14-13-25-16-8-10-18(11-9-16)27-17-5-3-2-4-6-17/h2-12H,13-14H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75603
PNG
((5Z)-5-[[1-(2,6-difluorobenzyl)-2,5-dimethyl-pyrro...)
Show SMILES CON1C(=O)\C(S\C1=N/C)=C\c1cc(C)n(Cc2c(F)cccc2F)c1C
Show InChI InChI=1S/C19H19F2N3O2S/c1-11-8-13(9-17-18(25)24(26-4)19(22-3)27-17)12(2)23(11)10-14-15(20)6-5-7-16(14)21/h5-9H,10H2,1-4H3/b17-9-,22-19-
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n/an/an/an/a 88.6n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75595
PNG
(3-[3-(2,4-dichlorophenoxy)propoxy]-6-methyl-2-nitr...)
Show SMILES Cc1ccc(OCCCOc2ccc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C15H14Cl2N2O4/c1-10-3-5-14(15(18-10)19(20)21)23-8-2-7-22-13-6-4-11(16)9-12(13)17/h3-6,9H,2,7-8H2,1H3
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n/an/an/an/a>5.00E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 4


(Homo sapiens (Human))		BDBM75594
PNG
(3-[2-(2,4-dichlorophenoxy)ethoxy]-2-nitro-pyridine...)
Show SMILES [O-][N+](=O)c1ncccc1OCCOc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C13H10Cl2N2O4/c14-9-3-4-11(10(15)8-9)20-6-7-21-12-2-1-5-16-13(12)17(18)19/h1-5,8H,6-7H2
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n/an/an/an/a 2.98E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2610XS9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%