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PubChem AID 854

Compile data set for download or QSAR
Found 63 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 2


(Homo sapiens (human))
BDBM30661
PNG
(2-Imino-1-isopropyl-10-oxo-1,10-dihydro-2H-1,9,10a...)
Show SMILES CC(C)n1c2nc3ccccn3c(=O)c2cc(C(=O)NCCc2ccccc2)c1=N
Show InChI InChI=1S/C23H23N5O2/c1-15(2)28-20(24)17(22(29)25-12-11-16-8-4-3-5-9-16)14-18-21(28)26-19-10-6-7-13-27(19)23(18)30/h3-10,13-15,24H,11-12H2,1-2H3,(H,25,29)
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n/an/an/an/a 4.81E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41688
PNG
(1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)p...)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C18H20F3N3O/c1-3-24(4-2)14-11-9-13(10-12-14)22-17(25)23-16-8-6-5-7-15(16)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41660
PNG
(1-[4-(3-ethoxyphenoxy)butyl]imidazole | MLS0001131...)
Show SMILES CCOc1cccc(OCCCCn2ccnc2)c1
Show InChI InChI=1S/C15H20N2O2/c1-2-18-14-6-5-7-15(12-14)19-11-4-3-9-17-10-8-16-13-17/h5-8,10,12-13H,2-4,9,11H2,1H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41669
PNG
(4-[3-(4-chlorophenyl)-2-pyrazolin-1-yl]-N-[3-(dime...)
Show SMILES CN(C)CCCNS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H25ClN4O2S/c1-24(2)14-3-13-22-28(26,27)19-10-8-18(9-11-19)25-15-12-20(23-25)16-4-6-17(21)7-5-16/h4-11,22H,3,12-15H2,1-2H3
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n/an/an/an/a 338n/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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41670
PNG
(1-(2-methylphenyl)-2,5-bis(oxidanylidene)dipyrido[...)
Show SMILES Cc1ccccc1-n1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C19H12N4O2/c1-12-6-2-3-7-15(12)23-17-14(10-13(11-20)18(23)24)19(25)22-9-5-4-8-16(22)21-17/h2-10H,1H3
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n/an/an/an/a 7.45E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41638
PNG
(3-(3-Methyl-benzoylamino)-9-aza-bicyclo[3.3.1]nona...)
Show SMILES Cc1cccc(c1)C(=O)NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1
Show InChI InChI=1S/C23H33N3O2/c1-16-7-5-8-17(13-16)22(27)24-19-14-20-11-6-12-21(15-19)26(20)23(28)25-18-9-3-2-4-10-18/h5,7-8,13,18-21H,2-4,6,9-12,14-15H2,1H3,(H,24,27)(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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41644
PNG
(4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-N-phenyl...)
Show SMILES O=C(CCC(=O)N1CCc2ccccc12)Nc1ccccc1
Show InChI InChI=1S/C18H18N2O2/c21-17(19-15-7-2-1-3-8-15)10-11-18(22)20-13-12-14-6-4-5-9-16(14)20/h1-9H,10-13H2,(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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41655
PNG
((4E)-4-(2-furanylmethylidene)-2-phenyl-5-thiazolon...)
Show SMILES O=C1SC(=N\C1=C\c1ccco1)c1ccccc1
Show InChI InChI=1S/C14H9NO2S/c16-14-12(9-11-7-4-8-17-11)15-13(18-14)10-5-2-1-3-6-10/h1-9H/b12-9+
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM30891
PNG
(MLS000049147 | N-(2-furanylmethyl)-7-hydroxy-2-oxo...)
Show SMILES Oc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1
Show InChI InChI=1S/C15H11NO5/c17-10-4-3-9-6-12(15(19)21-13(9)7-10)14(18)16-8-11-2-1-5-20-11/h1-7,17H,8H2,(H,16,18)
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n/an/an/an/a 3.28E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41659
PNG
(2-(N-(3,5-dimethylisoxazol-4-yl)sulfonyl-3,5-dimet...)
Show SMILES COc1cccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)noc2C)c1
Show InChI InChI=1S/C23H27N3O5S/c1-15-9-16(2)11-20(10-15)26(32(28,29)23-17(3)25-31-18(23)4)14-22(27)24-13-19-7-6-8-21(12-19)30-5/h6-12H,13-14H2,1-5H3,(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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41675
PNG
(2-Amino-1-benzo[1,3]dioxol-5-ylmethyl-1H-pyrrolo[2...)
Show SMILES CC(C)CCNC(=O)c1c(N)n(Cc2ccc3OCOc3c2)c2nc3ccccc3nc12
Show InChI InChI=1S/C24H25N5O3/c1-14(2)9-10-26-24(30)20-21-23(28-17-6-4-3-5-16(17)27-21)29(22(20)25)12-15-7-8-18-19(11-15)32-13-31-18/h3-8,11,14H,9-10,12-13,25H2,1-2H3,(H,26,30)
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n/an/an/an/a 1.69E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41679
PNG
(6-Methoxy-naphthalene-2-sulfonic acid (3-morpholin...)
Show SMILES COc1ccc2cc(ccc2c1)S(=O)(=O)NCCCN1CCOCC1
Show InChI InChI=1S/C18H24N2O4S/c1-23-17-5-3-16-14-18(6-4-15(16)13-17)25(21,22)19-7-2-8-20-9-11-24-12-10-20/h3-6,13-14,19H,2,7-12H2,1H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41645
PNG
(2-(2-furanyl)-8-methoxy-3-[(4-methoxyphenyl)methyl...)
Show SMILES COc1ccc(Cn2c(nc3oc4cc(OC)ccc4c(=O)c3c2=O)-c2ccco2)cc1
Show InChI InChI=1S/C24H18N2O6/c1-29-15-7-5-14(6-8-15)13-26-22(18-4-3-11-31-18)25-23-20(24(26)28)21(27)17-10-9-16(30-2)12-19(17)32-23/h3-12H,13H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41649
PNG
(2-[[1-(4-chlorophenyl)-1,2,3,4-tetrazol-5-yl]sulfa...)
Show SMILES Cc1cc(C)n2cc(CSc3nnnn3-c3ccc(Cl)cc3)nc2n1
Show InChI InChI=1S/C16H14ClN7S/c1-10-7-11(2)23-8-13(19-15(23)18-10)9-25-16-20-21-22-24(16)14-5-3-12(17)4-6-14/h3-8H,9H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41650
PNG
(5-(2-phenoxyethylsulfanyl)-1-phenyl-1,2,3,4-tetraz...)
Show SMILES C(CSc1nnnn1-c1ccccc1)Oc1ccccc1
Show InChI InChI=1S/C15H14N4OS/c1-3-7-13(8-4-1)19-15(16-17-18-19)21-12-11-20-14-9-5-2-6-10-14/h1-10H,11-12H2
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41656
PNG
(4-keto-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]qu...)
Show SMILES COc1cc2CCN3C(=O)CCC(C#N)=C3c2cc1OC
Show InChI InChI=1S/C16H16N2O3/c1-20-13-7-10-5-6-18-15(19)4-3-11(9-17)16(18)12(10)8-14(13)21-2/h7-8H,3-6H2,1-2H3
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n/an/an/an/a 1.33E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM40920
PNG
(2-[(2-phenylethylamino)methylidene]cyclohexane-1,3...)
Show SMILES O=C1CCCC(=O)C1=CNCCc1ccccc1
Show InChI InChI=1S/C15H17NO2/c17-14-7-4-8-15(18)13(14)11-16-10-9-12-5-2-1-3-6-12/h1-3,5-6,11,16H,4,7-10H2
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41664
PNG
((2-phenylimidazo[1,2-a]pyridin-3-yl)-piperonyl-ami...)
Show SMILES C(Nc1c(nc2ccccn12)-c1ccccc1)c1ccc2OCOc2c1
Show InChI InChI=1S/C21H17N3O2/c1-2-6-16(7-3-1)20-21(24-11-5-4-8-19(24)23-20)22-13-15-9-10-17-18(12-15)26-14-25-17/h1-12,22H,13-14H2
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41667
PNG
(5-[bis(1H-indol-3-yl)methyl]-2-methoxy-phenol | 5-...)
Show SMILES COc1ccc(cc1O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
Show InChI InChI=1S/C24H20N2O2/c1-28-23-11-10-15(12-22(23)27)24(18-13-25-20-8-4-2-6-16(18)20)19-14-26-21-9-5-3-7-17(19)21/h2-14,24-27H,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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41676
PNG
(2-Amino-1-thiophen-2-ylmethyl-1H-pyrrolo[2,3-b]qui...)
Show SMILES Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1cccs1
Show InChI InChI=1S/C25H23N5OS/c26-23-21(25(31)27-14-6-10-17-8-2-1-3-9-17)22-24(30(23)16-18-11-7-15-32-18)29-20-13-5-4-12-19(20)28-22/h1-5,7-9,11-13,15H,6,10,14,16,26H2,(H,27,31)
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n/an/an/an/a 2.20E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41678
PNG
(MLS000567218 | N-[3-[(4-methylphenyl)methylamino]-...)
Show SMILES Cc1ccc(CNC(=O)CCNC(=O)c2ccco2)cc1
Show InChI InChI=1S/C16H18N2O3/c1-12-4-6-13(7-5-12)11-18-15(19)8-9-17-16(20)14-3-2-10-21-14/h2-7,10H,8-9,11H2,1H3,(H,17,20)(H,18,19)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41681
PNG
(3-(1,3-benzothiazol-2-yl)-1-(4-chlorobenzyl)-2(1H)...)
Show SMILES Clc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
Show InChI InChI=1S/C19H13ClN2OS/c20-14-9-7-13(8-10-14)12-22-11-3-4-15(19(22)23)18-21-16-5-1-2-6-17(16)24-18/h1-11H,12H2
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41641
PNG
(3-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-oxolanylm...)
Show SMILES Cc1cccc2cc(C(N3CCc4ccccc4C3)c3nnnn3CC3CCCO3)c(=O)[nH]c12
Show InChI InChI=1S/C26H28N6O2/c1-17-6-4-9-19-14-22(26(33)27-23(17)19)24(31-12-11-18-7-2-3-8-20(18)15-31)25-28-29-30-32(25)16-21-10-5-13-34-21/h2-4,6-9,14,21,24H,5,10-13,15-16H2,1H3,(H,27,33)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41648
PNG
(1-[2-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-et...)
Show SMILES Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1
Show InChI InChI=1S/C19H20N2O3/c1-13-10-16(17(22)12-21-18(23)8-9-19(21)24)14(2)20(13)11-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41654
PNG
(4,8-dimethyl-7-oxidanyl-6-propanoyl-chromen-2-one ...)
Show SMILES CCC(=O)c1cc2c(C)cc(=O)oc2c(C)c1O
Show InChI InChI=1S/C14H14O4/c1-4-11(15)10-6-9-7(2)5-12(16)18-14(9)8(3)13(10)17/h5-6,17H,4H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM34428
PNG
((3-hydroxyphenyl)-[4-(phenylmethyl)-1-piperazinyl]...)
Show SMILES Oc1cccc(c1)C(=S)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C18H20N2OS/c21-17-8-4-7-16(13-17)18(22)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15/h1-8,13,21H,9-12,14H2
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41668
PNG
(1-(3-imidazol-1-ylpropyl)-2-imino-10-methyl-5-oxo-...)
Show SMILES Cc1cccn2c1nc1n(CCCn3ccnc3)c(=N)c(cc1c2=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C27H27N7O2/c1-19-7-5-14-34-24(19)31-25-22(27(34)36)17-21(26(35)30-11-10-20-8-3-2-4-9-20)23(28)33(25)15-6-13-32-16-12-29-18-32/h2-5,7-9,12,14,16-18,28H,6,10-11,13,15H2,1H3,(H,30,35)
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n/an/an/an/a 4.55E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41673
PNG
(3-[[(E)-cinnamyl]thio]-4-(2-furfuryl)-5-phenyl-1,2...)
Show SMILES C(Sc1nnc(-c2ccccc2)n1Cc1ccco1)\C=C\c1ccccc1
Show InChI InChI=1S/C22H19N3OS/c1-3-9-18(10-4-1)11-8-16-27-22-24-23-21(19-12-5-2-6-13-19)25(22)17-20-14-7-15-26-20/h1-15H,16-17H2/b11-8+
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41642
PNG
(2-(1-Allyl-6-amino-4-oxo-1,4-dihydro-pyrimidin-2-y...)
Show SMILES Nc1cc(=O)nc(SCC(=O)Nc2ccccc2)n1CC=C
Show InChI InChI=1S/C15H16N4O2S/c1-2-8-19-12(16)9-13(20)18-15(19)22-10-14(21)17-11-6-4-3-5-7-11/h2-7,9H,1,8,10,16H2,(H,17,21)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41647
PNG
(2-(2-thienyl)-1H-quinazolin-4-one | 2-thiophen-2-y...)
Show SMILES O=c1[nH]c(nc2ccccc12)-c1cccs1
Show InChI InChI=1S/C12H8N2OS/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7H,(H,13,14,15)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM32265
PNG
(4-(3-ethoxypropylamino)-6,7-dimethoxy-1H-quinazoli...)
Show SMILES CCOCCCNc1[nH]c(=S)nc2cc(OC)c(OC)cc12
Show InChI InChI=1S/C15H21N3O3S/c1-4-21-7-5-6-16-14-10-8-12(19-2)13(20-3)9-11(10)17-15(22)18-14/h8-9H,4-7H2,1-3H3,(H2,16,17,18,22)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41652
PNG
(1-keto-7,8-dimethoxy-isothiochromene-3-carboxylic ...)
Show SMILES CCOC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1
Show InChI InChI=1S/C14H14O5S/c1-4-19-13(15)10-7-8-5-6-9(17-2)12(18-3)11(8)14(16)20-10/h5-7H,4H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41657
PNG
(5-[3-(3,5-dimethyl-1-pyrazolyl)-2-hydroxypropoxy]-...)
Show SMILES CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12
Show InChI InChI=1S/C21H27N3O4/c1-6-27-21(26)20-15(4)23(5)19-8-7-17(10-18(19)20)28-12-16(25)11-24-14(3)9-13(2)22-24/h7-10,16,25H,6,11-12H2,1-5H3
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n/an/an/an/a 4.71E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41662
PNG
(2-(4-morpholinyl)-2-oxo-N-[(1-phenylcyclopentyl)me...)
Show SMILES O=C(NCC1(CCCC1)c1ccccc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H24N2O3/c21-16(17(22)20-10-12-23-13-11-20)19-14-18(8-4-5-9-18)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41665
PNG
(MLS000527145 | N-[5-(4-Chloro-phenyl)-furan-2-ylme...)
Show SMILES Clc1ccc(cc1)-c1ccc(CN=Nc2cc(nc(n2)N2CCOCC2)N2CCOCC2)o1
Show InChI InChI=1S/C23H25ClN6O3/c24-18-3-1-17(2-4-18)20-6-5-19(33-20)16-25-28-21-15-22(29-7-11-31-12-8-29)27-23(26-21)30-9-13-32-14-10-30/h1-6,15H,7-14,16H2
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n/an/an/an/a 1.08E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41677
PNG
(2-Amino-1-benzo[1,3]dioxol-5-ylmethyl-1H-pyrrolo[2...)
Show SMILES CC(C)CNC(=O)c1c(N)n(Cc2ccc3OCOc3c2)c2nc3ccccc3nc12
Show InChI InChI=1S/C23H23N5O3/c1-13(2)10-25-23(29)19-20-22(27-16-6-4-3-5-15(16)26-20)28(21(19)24)11-14-7-8-17-18(9-14)31-12-30-17/h3-9,13H,10-12,24H2,1-2H3,(H,25,29)
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n/an/an/an/a 2.61E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41637
PNG
(MLS000068028 | N-Cyclohexyl-2-[4-(4-fluoro-phenyl)...)
Show SMILES CS(=O)(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1-c1ccc(F)cc1
Show InChI InChI=1S/C18H24FN5O3S2/c1-29(26,27)20-11-16-22-23-18(24(16)15-9-7-13(19)8-10-15)28-12-17(25)21-14-5-3-2-4-6-14/h7-10,14,20H,2-6,11-12H2,1H3,(H,21,25)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41640
PNG
(2-(4-Benzhydryl-piperazin-1-yl)-N-(2-methoxy-ethyl...)
Show SMILES COCCNC(=O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H29N3O2/c1-27-17-12-23-21(26)18-24-13-15-25(16-14-24)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,22H,12-18H2,1H3,(H,23,26)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41671
PNG
(1-(5-chloranyl-2-methoxy-phenyl)-3-propyl-6,7-dihy...)
Show SMILES CCCc1nn(c2CCCC(=O)c12)-c1cc(Cl)ccc1OC
Show InChI InChI=1S/C17H19ClN2O2/c1-3-5-12-17-13(6-4-7-15(17)21)20(19-12)14-10-11(18)8-9-16(14)22-2/h8-10H,3-7H2,1-2H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM34697
PNG
(MLS000569396 | N-(1-butan-2-yl-3-cyano-2-pyrrolo[3...)
Show SMILES CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H19N5O/c1-3-14(2)27-20(26-22(28)15-9-5-4-6-10-15)16(13-23)19-21(27)25-18-12-8-7-11-17(18)24-19/h4-12,14H,3H2,1-2H3,(H,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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41682
PNG
(3-(1,3-benzothiazol-2-yl)-1-(4-methylbenzyl)-2(1H)...)
Show SMILES Cc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1
Show InChI InChI=1S/C20H16N2OS/c1-14-8-10-15(11-9-14)13-22-12-4-5-16(20(22)23)19-21-17-6-2-3-7-18(17)24-19/h2-12H,13H2,1H3
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n/an/an/an/a 4.14E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41687
PNG
(4-chloranyl-N-(1-cyano-9,10-dimethoxy-2,3,6,7-tetr...)
Show SMILES COc1cc2CCN3C(CCC(C#N)=C3c2cc1OC)=NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H20ClN3O3/c1-29-19-11-15-9-10-27-21(26-23(28)14-3-6-17(24)7-4-14)8-5-16(13-25)22(27)18(15)12-20(19)30-2/h3-4,6-7,11-12H,5,8-10H2,1-2H3
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n/an/an/an/a 1.61E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41639
PNG
(MLS000075167 | N-Cyclopentyl-2-[5-(5-methyl-isoxaz...)
Show SMILES Cc1cc(no1)-c1nnc(SCC(=O)NC2CCCC2)o1
Show InChI InChI=1S/C13H16N4O3S/c1-8-6-10(17-20-8)12-15-16-13(19-12)21-7-11(18)14-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3,(H,14,18)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41651
PNG
(MLS000043194 | N-(4-hydroxyphenyl)-2,4,5-trimethyl...)
Show SMILES Cc1cc(C)c(cc1C)S(=O)(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C15H17NO3S/c1-10-8-12(3)15(9-11(10)2)20(18,19)16-13-4-6-14(17)7-5-13/h4-9,16-17H,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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM30862
PNG
(1-allyl-2,5-diketo-dipyrido[1,2-d:3',4'-f]pyrimidi...)
Show SMILES C=CCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C15H10N4O2/c1-2-6-19-13-11(8-10(9-16)14(19)20)15(21)18-7-4-3-5-12(18)17-13/h2-5,7-8H,1,6H2
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n/an/an/an/a 6.45E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41661
PNG
(4-[3-(4-Chloro-phenyl)-4,5-dihydro-pyrazol-1-yl]-N...)
Show SMILES OCCN(CCO)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClN3O4S/c20-16-3-1-15(2-4-16)19-9-10-23(21-19)17-5-7-18(8-6-17)28(26,27)22(11-13-24)12-14-25/h1-8,24-25H,9-14H2
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n/an/an/an/a 1.95E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41663
PNG
(2-(4-Cyanomethyl-piperazin-1-yl)-N-naphthalen-1-yl...)
Show SMILES O=C(CN1CCN(CC#N)CC1)Nc1cccc2ccccc12
Show InChI InChI=1S/C18H20N4O/c19-8-9-21-10-12-22(13-11-21)14-18(23)20-17-7-3-5-15-4-1-2-6-16(15)17/h1-7H,9-14H2,(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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41683
PNG
(3-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorobenzyl)-2...)
Show SMILES Clc1ccc(Cn2cccc(-c3nc4ccccc4s3)c2=O)cc1Cl
Show InChI InChI=1S/C19H12Cl2N2OS/c20-14-8-7-12(10-15(14)21)11-23-9-3-4-13(19(23)24)18-22-16-5-1-2-6-17(16)25-18/h1-10H,11H2
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n/an/an/an/a 2.18E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41685
PNG
(4-[3-(4-bromophenyl)-5-(4-fluorophenyl)-2-pyrazoli...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1N=C(CC1c1ccc(F)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C21H17BrFN3O2S/c22-16-5-1-14(2-6-16)20-13-21(15-3-7-17(23)8-4-15)26(25-20)18-9-11-19(12-10-18)29(24,27)28/h1-12,21H,13H2,(H2,24,27,28)
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n/an/an/an/a 877n/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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41686
PNG
(2-[4-(4-bromanyl-2-methyl-phenoxy)butylamino]ethan...)
Show SMILES Cc1cc(Br)ccc1OCCCCNCCO
Show InChI InChI=1S/C13H20BrNO2/c1-11-10-12(14)4-5-13(11)17-9-3-2-6-15-7-8-16/h4-5,10,15-16H,2-3,6-9H2,1H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41643
PNG
(({2-[5-(4-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,...)
Show SMILES CCOC(=O)CN(C(=O)CSc1nnc(COc2ccc(OC)cc2)n1C)c1ccccc1
Show InChI InChI=1S/C23H26N4O5S/c1-4-31-22(29)14-27(17-8-6-5-7-9-17)21(28)16-33-23-25-24-20(26(23)2)15-32-19-12-10-18(30-3)11-13-19/h5-13H,4,14-16H2,1-3H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM30721
PNG
(6-chloranyl-4-phenyl-2-piperazin-1-yl-quinazoline ...)
Show SMILES Clc1ccc2nc(nc(-c3ccccc3)c2c1)N1CCNCC1
Show InChI InChI=1S/C18H17ClN4/c19-14-6-7-16-15(12-14)17(13-4-2-1-3-5-13)22-18(21-16)23-10-8-20-9-11-23/h1-7,12,20H,8-11H2
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n/an/an/an/a 1.34E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM1883
PNG
(2-amino-1-(1,3-benzodioxol-5-ylmethyl)-N-butan-2-y...)
Show SMILES CCC(C)NC(=O)c1c(N)n(Cc2ccc3OCOc3c2)c2nc3ccccc3nc12
Show InChI InChI=1S/C23H23N5O3/c1-3-13(2)25-23(29)19-20-22(27-16-7-5-4-6-15(16)26-20)28(21(19)24)11-14-8-9-17-18(10-14)31-12-30-17/h4-10,13H,3,11-12,24H2,1-2H3,(H,25,29)
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n/an/an/an/a 2.41E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41646
PNG
(MLS000098950 | N-(1H-benzimidazol-2-yl)-2-(1H-indo...)
Show SMILES O=C(Cc1c[nH]c2ccccc12)Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C17H14N4O/c22-16(9-11-10-18-13-6-2-1-5-12(11)13)21-17-19-14-7-3-4-8-15(14)20-17/h1-8,10,18H,9H2,(H2,19,20,21,22)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM30911
PNG
(7-(2-furoyloxy)-2-keto-chromene-3-carboxylic acid ...)
Show SMILES CCOC(=O)c1cc2ccc(OC(=O)c3ccco3)cc2oc1=O
Show InChI InChI=1S/C17H12O7/c1-2-21-15(18)12-8-10-5-6-11(9-14(10)24-16(12)19)23-17(20)13-4-3-7-22-13/h3-9H,2H2,1H3
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n/an/an/an/a 1.99E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41658
PNG
(1-(4-chlorophenyl)-N-(2-oxolanylmethyl)methanesulf...)
Show SMILES Clc1ccc(CS(=O)(=O)NCC2CCCO2)cc1
Show InChI InChI=1S/C12H16ClNO3S/c13-11-5-3-10(4-6-11)9-18(15,16)14-8-12-2-1-7-17-12/h3-6,12,14H,1-2,7-9H2
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41666
PNG
(MLS000529336 | N-(4-aminocarbonylphenyl)oxolane-2-...)
Show SMILES NC(=O)c1ccc(NC(=O)C2CCCO2)cc1
Show InChI InChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41672
PNG
(2-Amino-1-(3-morpholin-4-yl-propyl)-1H-pyrrolo[2,3...)
Show SMILES COc1ccccc1CNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
Show InChI InChI=1S/C26H30N6O3/c1-34-21-10-5-2-7-18(21)17-28-26(33)22-23-25(30-20-9-4-3-8-19(20)29-23)32(24(22)27)12-6-11-31-13-15-35-16-14-31/h2-5,7-10H,6,11-17,27H2,1H3,(H,28,33)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41674
PNG
(2-(3,4-Dihydro-1H-isoquinolin-2-yl)-7-p-tolyl-7,8-...)
Show SMILES Cc1ccc(cc1)C1CC(=O)c2cnc(nc2C1)N1CCc2ccccc2C1
Show InChI InChI=1S/C24H23N3O/c1-16-6-8-18(9-7-16)20-12-22-21(23(28)13-20)14-25-24(26-22)27-11-10-17-4-2-3-5-19(17)15-27/h2-9,14,20H,10-13,15H2,1H3
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM39764
PNG
(5-(o-tolylthiocarbamoylamino)-1H-pyrazole-4-carbox...)
Show SMILES COC(=O)c1cn[nH]c1NC(=S)Nc1ccccc1C
Show InChI InChI=1S/C13H14N4O2S/c1-8-5-3-4-6-10(8)15-13(20)16-11-9(7-14-17-11)12(18)19-2/h3-7H,1-2H3,(H3,14,15,16,17,20)
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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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41680
PNG
(1-(4-Chloro-phenyl)-5-furan-2-yl-3-thiophen-2-yl-4...)
Show SMILES Clc1ccc(cc1)N1N=C(CC1c1ccco1)c1cccs1
Show InChI InChI=1S/C17H13ClN2OS/c18-12-5-7-13(8-6-12)20-15(16-3-1-9-21-16)11-14(19-20)17-4-2-10-22-17/h1-10,15H,11H2
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n/an/an/an/a 2.71E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41684
PNG
(3-(1,3-benzothiazol-2-yl)-1-(phenylmethyl)-2-pyrid...)
Show SMILES O=c1c(cccn1Cc1ccccc1)-c1nc2ccccc2s1
Show InChI InChI=1S/C19H14N2OS/c22-19-15(18-20-16-10-4-5-11-17(16)23-18)9-6-12-21(19)13-14-7-2-1-3-8-14/h1-12H,13H2
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UniChem

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PCBioAssay
n/an/an/an/a 7.37E+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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (human))
BDBM41653
PNG
(1-(2-pyridinyl)-3-thiophen-2-ylurea | 1-(2-pyridyl...)
Show SMILES O=C(Nc1cccs1)Nc1ccccn1
Show InChI InChI=1S/C10H9N3OS/c14-10(13-9-5-3-7-15-9)12-8-4-1-2-6-11-8/h1-7H,(H2,11,12,13,14)
NCI pathway
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KEGG

UniProtKB/SwissProt

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UniChem

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PCBioAssay
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 (2007)


BindingDB Entry DOI: 10.7270/Q26D5RD0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%