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PubChem AID 504460

Compile data set for download or QSAR
Found 41 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))
BDBM79463
PNG
(3-[2-(4-methoxyphenoxy)ethoxy]-6-methyl-2-nitro-py...)
Show SMILES COc1ccc(OCCOc2ccc(C)nc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C15H16N2O5/c1-11-3-8-14(15(16-11)17(18)19)22-10-9-21-13-6-4-12(20-2)5-7-13/h3-8H,9-10H2,1-2H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79490
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H22ClN3O3/c1-15-19(20(23)26(25-15)14-18-11-7-4-8-12-18)22(28)29-16(2)21(27)24-13-17-9-5-3-6-10-17/h3-12,16H,13-14H2,1-2H3,(H,24,27)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79477
PNG
(6-methyl-3-[3-[(6-methyl-2-nitro-3-pyridyl)oxymeth...)
Show SMILES Cc1ccc(OCc2cccc(COc3ccc(C)nc3[N+]([O-])=O)c2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C20H18N4O6/c1-13-6-8-17(19(21-13)23(25)26)29-11-15-4-3-5-16(10-15)12-30-18-9-7-14(2)22-20(18)24(27)28/h3-10H,11-12H2,1-2H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79495
PNG
(5-chloro-3-methyl-1-(4-methylbenzyl)pyrazole-4-car...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl)C(=O)NCc1ccccc1
Show InChI InChI=1S/C23H24ClN3O3/c1-15-9-11-19(12-10-15)14-27-21(24)20(16(2)26-27)23(29)30-17(3)22(28)25-13-18-7-5-4-6-8-18/h4-12,17H,13-14H2,1-3H3,(H,25,28)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79460
PNG
(N-[1-(2,4-dichlorophenyl)ethyl]-2-(6-methyl-2-nitr...)
Show SMILES CC(NC(=O)COc1ccc(C)nc1[N+]([O-])=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H15Cl2N3O4/c1-9-3-6-14(16(19-9)21(23)24)25-8-15(22)20-10(2)12-5-4-11(17)7-13(12)18/h3-7,10H,8H2,1-2H3,(H,20,22)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79461
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CCc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
Show InChI InChI=1S/C23H24ClN3O3/c1-4-17-10-12-19(13-11-17)25-22(28)16(3)30-23(29)20-15(2)26-27(21(20)24)14-18-8-6-5-7-9-18/h5-13,16H,4,14H2,1-3H3,(H,25,28)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79470
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H21ClN4O3S/c1-15-20(21(25)29(28-15)13-17-9-5-3-6-10-17)23(31)32-16(2)22(30)27-24-26-19(14-33-24)18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,27,30)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79472
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CCCc1ccc(cc1)C(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl
Show InChI InChI=1S/C24H25ClN2O3/c1-4-8-18-11-13-20(14-12-18)22(28)17(3)30-24(29)21-16(2)26-27(23(21)25)15-19-9-6-5-7-10-19/h5-7,9-14,17H,4,8,15H2,1-3H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79475
PNG
(N-(3,5-dichlorophenyl)-2-(6-methyl-2-nitropyridin-...)
Show SMILES Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H11Cl2N3O4/c1-8-2-3-12(14(17-8)19(21)22)23-7-13(20)18-11-5-9(15)4-10(16)6-11/h2-6H,7H2,1H3,(H,18,20)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79479
PNG
(2-chloranyl-7,8-dimethyl-3-[(6-methyl-2-nitro-pyri...)
Show SMILES Cc1ccc(OCc2cc3ccc(C)c(C)c3nc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C18H16ClN3O3/c1-10-4-6-13-8-14(17(19)21-16(13)12(10)3)9-25-15-7-5-11(2)20-18(15)22(23)24/h4-8H,9H2,1-3H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79492
PNG
(3-(4-chlorobenzyl)oxy-6-methyl-2-nitro-pyridine | ...)
Show SMILES Cc1ccc(OCc2ccc(Cl)cc2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C13H11ClN2O3/c1-9-2-7-12(13(15-9)16(17)18)19-8-10-3-5-11(14)6-4-10/h2-7H,8H2,1H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79473
PNG
(N-[2-(2,4-dichlorophenyl)ethyl]-2-(6-methyl-2-nitr...)
Show SMILES Cc1ccc(OCC(=O)NCCc2ccc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C16H15Cl2N3O4/c1-10-2-5-14(16(20-10)21(23)24)25-9-15(22)19-7-6-11-3-4-12(17)8-13(11)18/h2-5,8H,6-7,9H2,1H3,(H,19,22)
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79480
PNG
(1-benzyl-3-methyl-thieno[2,3-c]pyrazole-5-carboxyl...)
Show SMILES CCNC(=O)NC(=O)C(C)OC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
Show InChI InChI=1S/C20H22N4O4S/c1-4-21-20(27)22-17(25)13(3)28-19(26)16-10-15-12(2)23-24(18(15)29-16)11-14-8-6-5-7-9-14/h5-10,13H,4,11H2,1-3H3,(H2,21,22,25,27)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79485
PNG
((1-anilino-1-oxopropan-2-yl) 5-chloro-3-methyl-1-(...)
Show SMILES CC(C)Cn1nc(C)c(C(=O)OC(C)C(=O)Nc2ccccc2)c1Cl
Show InChI InChI=1S/C18H22ClN3O3/c1-11(2)10-22-16(19)15(12(3)21-22)18(24)25-13(4)17(23)20-14-8-6-5-7-9-14/h5-9,11,13H,10H2,1-4H3,(H,20,23)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79459
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C#N
Show InChI InChI=1S/C15H14ClN3O2/c1-10(8-17)21-15(20)13-11(2)18-19(14(13)16)9-12-6-4-3-5-7-12/h3-7,10H,9H2,1-2H3
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Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79467
PNG
(3-(2,6-dichlorobenzyl)oxy-6-methyl-2-nitro-pyridin...)
Show SMILES Cc1ccc(OCc2c(Cl)cccc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C13H10Cl2N2O3/c1-8-5-6-12(13(16-8)17(18)19)20-7-9-10(14)3-2-4-11(9)15/h2-6H,7H2,1H3
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79470
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C24H21ClN4O3S/c1-15-20(21(25)29(28-15)13-17-9-5-3-6-10-17)23(31)32-16(2)22(30)27-24-26-19(14-33-24)18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,27,30)
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79482
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C(=O)Nc1ccccc1C(C)=O
Show InChI InChI=1S/C23H22ClN3O4/c1-14-20(21(24)27(26-14)13-17-9-5-4-6-10-17)23(30)31-16(3)22(29)25-19-12-8-7-11-18(19)15(2)28/h4-12,16H,13H2,1-3H3,(H,25,29)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79488
PNG
(N-[2-(4-chloranylphenoxy)ethyl]-N-methyl-2-(6-meth...)
Show SMILES CN(CCOc1ccc(Cl)cc1)C(=O)COc1ccc(C)nc1[N+]([O-])=O
Show InChI InChI=1S/C17H18ClN3O5/c1-12-3-8-15(17(19-12)21(23)24)26-11-16(22)20(2)9-10-25-14-6-4-13(18)5-7-14/h3-8H,9-11H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79491
PNG
(N-(2,4-dichlorophenyl)-2-(6-methyl-2-nitro-pyridin...)
Show SMILES CC(Oc1ccc(C)nc1[N+]([O-])=O)C(=O)Nc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C15H13Cl2N3O4/c1-8-3-6-13(14(18-8)20(22)23)24-9(2)15(21)19-12-5-4-10(16)7-11(12)17/h3-7,9H,1-2H3,(H,19,21)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM78228
PNG
(3-[2-(3-bromanylphenoxy)ethoxy]-6-methyl-2-nitro-p...)
Show SMILES Cc1ccc(OCCOc2cccc(Br)c2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H13BrN2O4/c1-10-5-6-13(14(16-10)17(18)19)21-8-7-20-12-4-2-3-11(15)9-12/h2-6,9H,7-8H2,1H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
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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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79461
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CCc1ccc(NC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
Show InChI InChI=1S/C23H24ClN3O3/c1-4-17-10-12-19(13-11-17)25-22(28)16(3)30-23(29)20-15(2)26-27(21(20)24)14-18-8-6-5-7-9-18/h5-13,16H,4,14H2,1-3H3,(H,25,28)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79484
PNG
(5-chloro-3-methyl-1-(4-methylbenzyl)pyrazole-4-car...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl)C(=O)NCc1ccc(C)cc1
Show InChI InChI=1S/C24H26ClN3O3/c1-15-5-9-19(10-6-15)13-26-23(29)18(4)31-24(30)21-17(3)27-28(22(21)25)14-20-11-7-16(2)8-12-20/h5-12,18H,13-14H2,1-4H3,(H,26,29)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79486
PNG
(3-[2-(3,5-dimethylphenoxy)ethoxy]-6-methyl-2-nitro...)
Show SMILES Cc1cc(C)cc(OCCOc2ccc(C)nc2[N+]([O-])=O)c1
Show InChI InChI=1S/C16H18N2O4/c1-11-8-12(2)10-14(9-11)21-6-7-22-15-5-4-13(3)17-16(15)18(19)20/h4-5,8-10H,6-7H2,1-3H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79487
PNG
(6-chloranyl-2-[(6-methyl-2-nitro-pyridin-3-yl)oxym...)
Show SMILES Cc1ccc(OCc2cn3cc(Cl)ccc3n2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H11ClN4O3/c1-9-2-4-12(14(16-9)19(20)21)22-8-11-7-18-6-10(15)3-5-13(18)17-11/h2-7H,8H2,1H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM62463
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C(=O)Nc1ccc(F)cc1Cl
Show InChI InChI=1S/C21H18Cl2FN3O3/c1-12-18(19(23)27(26-12)11-14-6-4-3-5-7-14)21(29)30-13(2)20(28)25-17-9-8-15(24)10-16(17)22/h3-10,13H,11H2,1-2H3,(H,25,28)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79464
PNG
(5-chloro-1-(2-chlorobenzyl)-3-methyl-pyrazole-4-ca...)
Show SMILES CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl2N4O4/c1-4-21-18(27)22-16(25)11(3)28-17(26)14-10(2)23-24(15(14)20)9-12-7-5-6-8-13(12)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22,25,27)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79468
PNG
(3-(3,4-dichlorobenzyl)oxy-6-methyl-2-nitro-pyridin...)
Show SMILES Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C13H10Cl2N2O3/c1-8-2-5-12(13(16-8)17(18)19)20-7-9-3-4-10(14)11(15)6-9/h2-6H,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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79478
PNG
(3-(3,5-dichloropyridin-2-yl)oxy-6-methyl-2-nitropy...)
Show SMILES Cc1ccc(Oc2ncc(Cl)cc2Cl)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C11H7Cl2N3O3/c1-6-2-3-9(10(15-6)16(17)18)19-11-8(13)4-7(12)5-14-11/h2-5H,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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79481
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C(=O)NCc1ccc(C)cc1
Show InChI InChI=1S/C23H24ClN3O3/c1-15-9-11-18(12-10-15)13-25-22(28)17(3)30-23(29)20-16(2)26-27(21(20)24)14-19-7-5-4-6-8-19/h4-12,17H,13-14H2,1-3H3,(H,25,28)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79466
PNG
(N-(4-chlorophenyl)-2-(6-methyl-2-nitro-pyridin-3-y...)
Show SMILES Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H12ClN3O4/c1-9-2-7-12(14(16-9)18(20)21)22-8-13(19)17-11-5-3-10(15)4-6-11/h2-7H,8H2,1H3,(H,17,19)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79489
PNG
(1-(4-chlorobenzyl)-3-methyl-thieno[2,3-c]pyrazole-...)
Show SMILES CCNC(=O)NC(=O)C(C)OC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
Show InChI InChI=1S/C20H21ClN4O4S/c1-4-22-20(28)23-17(26)12(3)29-19(27)16-9-15-11(2)24-25(18(15)30-16)10-13-5-7-14(21)8-6-13/h5-9,12H,4,10H2,1-3H3,(H2,22,23,26,28)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79493
PNG
(N-(3-chlorophenyl)-2-(6-methyl-2-nitro-pyridin-3-y...)
Show SMILES Cc1ccc(OCC(=O)Nc2cccc(Cl)c2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H12ClN3O4/c1-9-5-6-12(14(16-9)18(20)21)22-8-13(19)17-11-4-2-3-10(15)7-11/h2-7H,8H2,1H3,(H,17,19)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79494
PNG
(N-(2,5-dichlorophenyl)-2-(6-methyl-2-nitropyridin-...)
Show SMILES CC(Oc1ccc(C)nc1[N+]([O-])=O)C(=O)Nc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C15H13Cl2N3O4/c1-8-3-6-13(14(18-8)20(22)23)24-9(2)15(21)19-12-7-10(16)4-5-11(12)17/h3-7,9H,1-2H3,(H,19,21)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
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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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79469
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES COc1ccc(CNC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
Show InChI InChI=1S/C23H24ClN3O4/c1-15-20(21(24)27(26-15)14-18-7-5-4-6-8-18)23(29)31-16(2)22(28)25-13-17-9-11-19(30-3)12-10-17/h4-12,16H,13-14H2,1-3H3,(H,25,28)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79474
PNG
(N-(4-chloranyl-2-fluoranyl-phenyl)-2-(6-methyl-2-n...)
Show SMILES Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2F)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H11ClFN3O4/c1-8-2-5-12(14(17-8)19(21)22)23-7-13(20)18-11-4-3-9(15)6-10(11)16/h2-6H,7H2,1H3,(H,18,20)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79475
PNG
(N-(3,5-dichlorophenyl)-2-(6-methyl-2-nitropyridin-...)
Show SMILES Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(n1)[N+]([O-])=O
Show InChI InChI=1S/C14H11Cl2N3O4/c1-8-2-3-12(14(17-8)19(21)22)23-7-13(20)18-11-5-9(15)4-10(16)6-11/h2-6H,7H2,1H3,(H,18,20)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79483
PNG
(1-benzyl-5-chloro-3-methyl-pyrazole-4-carboxylic a...)
Show SMILES CC(OC(=O)c1c(C)nn(Cc2ccccc2)c1Cl)C(=O)NCc1cccs1
Show InChI InChI=1S/C20H20ClN3O3S/c1-13-17(18(21)24(23-13)12-15-7-4-3-5-8-15)20(26)27-14(2)19(25)22-11-16-9-6-10-28-16/h3-10,14H,11-12H2,1-2H3,(H,22,25)
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM79464
PNG
(5-chloro-1-(2-chlorobenzyl)-3-methyl-pyrazole-4-ca...)
Show SMILES CCNC(=O)NC(=O)C(C)OC(=O)c1c(C)nn(Cc2ccccc2Cl)c1Cl
Show InChI InChI=1S/C18H20Cl2N4O4/c1-4-21-18(27)22-16(25)11(3)28-17(26)14-10(2)23-24(15(14)20)9-12-7-5-6-8-13(12)19/h5-8,11H,4,9H2,1-3H3,(H2,21,22,25,27)
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.50E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2FX77XM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%