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PubChem AID 439

Compile data set for download or QSAR
Found 69 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 3


(Homo sapiens (human))
BDBM37318
PNG
(2-(3,5-dimethyl-1-pyrazolyl)-N-(2-methoxyethyl)-5,...)
Show SMILES COCCNc1nc(nc2sc3CCCCc3c12)-n1nc(C)cc1C
Show InChI InChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-9-24-3)15-13-6-4-5-7-14(13)25-17(15)21-18/h10H,4-9H2,1-3H3,(H,19,20,21)
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n/an/an/an/a 1.33E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37323
PNG
(2-amino-N-(2-furanylmethyl)-1-[(4-methoxyphenyl)me...)
Show SMILES COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc23)cc1
Show InChI InChI=1S/C24H21N5O3/c1-31-16-10-8-15(9-11-16)14-29-22(25)20(24(30)26-13-17-5-4-12-32-17)21-23(29)28-19-7-3-2-6-18(19)27-21/h2-12H,13-14,25H2,1H3,(H,26,30)
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n/an/an/an/a 1.98E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37330
PNG
(2-(2-bromophenyl)-5-[(5,7-dichloro-2-methyl-8-quin...)
Show SMILES Cc1ccc2c(Cl)cc(Cl)c(OCc3nnc(o3)-c3ccccc3Br)c2n1
Show InChI InChI=1S/C19H12BrCl2N3O2/c1-10-6-7-12-14(21)8-15(22)18(17(12)23-10)26-9-16-24-25-19(27-16)11-4-2-3-5-13(11)20/h2-8H,9H2,1H3
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n/an/an/an/a 2.22E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37333
PNG
(MLS000043927 | N-[(5-methyl-1H-pyrazol-3-yl)carbam...)
Show SMILES Cc1cc(NC(=O)NC(=O)c2cccc(OC(F)(F)C(F)F)c2)[nH]n1
Show InChI InChI=1S/C14H12F4N4O3/c1-7-5-10(22-21-7)19-13(24)20-11(23)8-3-2-4-9(6-8)25-14(17,18)12(15)16/h2-6,12H,1H3,(H3,19,20,21,22,23,24)
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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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37335
PNG
(1-(3-imidazol-1-ylpropyl)-2-imino-10-methyl-5-oxo-...)
Show SMILES CC(NC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCn2ccnc2)c1=N)c1ccccc1
Show InChI InChI=1S/C27H27N7O2/c1-18-8-6-13-34-24(18)31-25-22(27(34)36)16-21(26(35)30-19(2)20-9-4-3-5-10-20)23(28)33(25)14-7-12-32-15-11-29-17-32/h3-6,8-11,13,15-17,19,28H,7,12,14H2,1-2H3,(H,30,35)
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n/an/an/an/a 1.74E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37093
PNG
(1-[2-(2-bromophenoxy)propanoyl]indoline | 2-(2-bro...)
Show SMILES CC(Oc1ccccc1Br)C(=O)N1CCc2ccccc12
Show InChI InChI=1S/C17H16BrNO2/c1-12(21-16-9-5-3-7-14(16)18)17(20)19-11-10-13-6-2-4-8-15(13)19/h2-9,12H,10-11H2,1H3
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n/an/an/an/a 2.52E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30985
PNG
(MLS000107096 | SMR000111468 | [3-(1-methylbenzimid...)
Show SMILES CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
Show InChI InChI=1S/C19H14N2O4/c1-11(22)24-13-8-7-12-9-14(19(23)25-17(12)10-13)18-20-15-5-3-4-6-16(15)21(18)2/h3-10H,1-2H3
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n/an/an/an/a 6.42E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37312
PNG
(2-amino-N-(2-furanylmethyl)-1-[2-(1-piperidinyl)et...)
Show SMILES Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1
Show InChI InChI=1S/C23H26N6O2/c24-21-19(23(30)25-15-16-7-6-14-31-16)20-22(27-18-9-3-2-8-17(18)26-20)29(21)13-12-28-10-4-1-5-11-28/h2-3,6-9,14H,1,4-5,10-13,15,24H2,(H,25,30)
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30729
PNG
(2-amino-N-(2-morpholin-4-ylethyl)-1-(2-phenylethyl...)
Show SMILES Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1
Show InChI InChI=1S/C25H28N6O2/c26-23-21(25(32)27-11-13-30-14-16-33-17-15-30)22-24(29-20-9-5-4-8-19(20)28-22)31(23)12-10-18-6-2-1-3-7-18/h1-9H,10-17,26H2,(H,27,32)
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n/an/an/an/a 1.78E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30765
PNG
(2-amino-1-(2-methylpropyl)-N-(thiophen-2-ylmethyl)...)
Show SMILES CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc12
Show InChI InChI=1S/C20H21N5OS/c1-12(2)11-25-18(21)16(20(26)22-10-13-6-5-9-27-13)17-19(25)24-15-8-4-3-7-14(15)23-17/h3-9,12H,10-11,21H2,1-2H3,(H,22,26)
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n/an/an/an/a 2.97E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37321
PNG
(2-(3,5-dimethyl-1-pyrazolyl)-6,6-dimethyl-N-(3-pyr...)
Show SMILES Cc1cc(C)n(n1)-c1nc(NCc2cccnc2)c2c3CC(C)(C)OCc3sc2n1
Show InChI InChI=1S/C22H24N6OS/c1-13-8-14(2)28(27-13)21-25-19(24-11-15-6-5-7-23-10-15)18-16-9-22(3,4)29-12-17(16)30-20(18)26-21/h5-8,10H,9,11-12H2,1-4H3,(H,24,25,26)
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n/an/an/an/a 1.53E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37327
PNG
(3-[[(5-keto-4-propyl-[1,2,4]triazolo[4,3-a]quinazo...)
Show SMILES CCCn1c2nnc(SCc3c(oc4ccccc34)C(=O)OCC)n2c2ccccc2c1=O
Show InChI InChI=1S/C24H22N4O4S/c1-3-13-27-21(29)16-10-5-7-11-18(16)28-23(27)25-26-24(28)33-14-17-15-9-6-8-12-19(15)32-20(17)22(30)31-4-2/h5-12H,3-4,13-14H2,1-2H3
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n/an/an/an/a 2.35E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37329
PNG
(1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-3-pyr...)
Show SMILES COc1ccc(CCn2c(C)cc(C(=O)CSc3nnnn3C)c2C)cc1
Show InChI InChI=1S/C19H23N5O2S/c1-13-11-17(18(25)12-27-19-20-21-22-23(19)3)14(2)24(13)10-9-15-5-7-16(26-4)8-6-15/h5-8,11H,9-10,12H2,1-4H3
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n/an/an/an/a 1.86E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37147
PNG
(4-[5-[(5-methyl-2-propan-2-yl-phenoxy)methyl]-1,2,...)
Show SMILES CC(C)c1ccc(C)cc1OCc1nc(no1)-c1nonc1N
Show InChI InChI=1S/C15H17N5O3/c1-8(2)10-5-4-9(3)6-11(10)21-7-12-17-15(20-22-12)13-14(16)19-23-18-13/h4-6,8H,7H2,1-3H3,(H2,16,19)
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n/an/an/an/a 7.46E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37340
PNG
(MLS000116372 | N,N-dicyclohexyl-5-propyl-1,2-oxazo...)
Show SMILES CCCc1cc(no1)C(=O)N(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C19H30N2O2/c1-2-9-17-14-18(20-23-17)19(22)21(15-10-5-3-6-11-15)16-12-7-4-8-13-16/h14-16H,2-13H2,1H3
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n/an/an/an/a 2.70E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37345
PNG
(2-amino-4-(2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydr...)
Show SMILES CCOC(=O)C1C(C2=C(CCCC2=O)OC1=N)c1ccccc1OCC
Show InChI InChI=1S/C20H23NO5/c1-3-24-14-10-6-5-8-12(14)16-17-13(22)9-7-11-15(17)26-19(21)18(16)20(23)25-4-2/h5-6,8,10,16,18,21H,3-4,7,9,11H2,1-2H3
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n/an/an/an/a 1.85E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37346
PNG
(MLS000106814 | SMR000111190 | [3-(2,6-dichlorophen...)
Show SMILES Cc1onc(c1C(=O)N1CCc2ccccc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C19H14Cl2N2O2/c1-11-16(18(22-25-11)17-13(20)6-4-7-14(17)21)19(24)23-10-9-12-5-2-3-8-15(12)23/h2-8H,9-10H2,1H3
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n/an/an/an/a 3.08E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37348
PNG
(5-(2,2-diphenylethyl)-3-(2-pyridinyl)-1,2,4-oxadia...)
Show SMILES C(C(c1ccccc1)c1ccccc1)c1nc(no1)-c1ccccn1
Show InChI InChI=1S/C21H17N3O/c1-3-9-16(10-4-1)18(17-11-5-2-6-12-17)15-20-23-21(24-25-20)19-13-7-8-14-22-19/h1-14,18H,15H2
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n/an/an/an/a 2.11E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30755
PNG
(2-amino-N-cyclopentyl-1-(2-oxolanylmethyl)-3-pyrro...)
Show SMILES Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1
Show InChI InChI=1S/C21H25N5O2/c22-19-17(21(27)23-13-6-1-2-7-13)18-20(26(19)12-14-8-5-11-28-14)25-16-10-4-3-9-15(16)24-18/h3-4,9-10,13-14H,1-2,5-8,11-12,22H2,(H,23,27)
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n/an/an/an/a 1.47E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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 7.93E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30778
PNG
(2-amino-N-(3-isopropoxypropyl)-1-(2-thenyl)pyrrolo...)
Show SMILES CC(C)OCCCNC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H25N5O2S/c1-14(2)29-11-6-10-24-22(28)18-19-21(26-17-9-4-3-8-16(17)25-19)27(20(18)23)13-15-7-5-12-30-15/h3-5,7-9,12,14H,6,10-11,13,23H2,1-2H3,(H,24,28)
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n/an/an/an/a 2.22E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30781
PNG
(2-[[2-(3,5-dimethyl-1-pyrazolyl)-5,6,7,8-tetrahydr...)
Show SMILES Cc1cc(C)n(n1)-c1nc(NCCO)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C17H21N5OS/c1-10-9-11(2)22(21-10)17-19-15(18-7-8-23)14-12-5-3-4-6-13(12)24-16(14)20-17/h9,23H,3-8H2,1-2H3,(H,18,19,20)
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n/an/an/an/a 6.69E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37341
PNG
(MLS000103862 | N-(2-imidazo[1,2-a]pyridinylmethyl)...)
Show SMILES O=C(Cc1cccs1)NCc1cn2ccccc2n1
Show InChI InChI=1S/C14H13N3OS/c18-14(8-12-4-3-7-19-12)15-9-11-10-17-6-2-1-5-13(17)16-11/h1-7,10H,8-9H2,(H,15,18)
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM36883
PNG
(3-(ethylthio)-1-(4-morpholinyl)-5,6,7,8-tetrahydro...)
Show SMILES CCSc1nc(N2CCOCC2)c2CCCCc2c1C#N
Show InChI InChI=1S/C16H21N3OS/c1-2-21-16-14(11-17)12-5-3-4-6-13(12)15(18-16)19-7-9-20-10-8-19/h2-10H2,1H3
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n/an/an/an/a 1.45E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37311
PNG
(5,6-diphenyl-[1,2,5]oxadiazolo[3,4-b]pyrazine | 5,...)
Show SMILES c1ccc(cc1)-c1nc2nonc2nc1-c1ccccc1
Show InChI InChI=1S/C16H10N4O/c1-3-7-11(8-4-1)13-14(12-9-5-2-6-10-12)18-16-15(17-13)19-21-20-16/h1-10H
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n/an/an/an/a 4.16E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37314
PNG
(2-amino-1-(2-morpholin-4-ylethyl)-N-(2-phenylethyl...)
Show SMILES Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1
Show InChI InChI=1S/C25H28N6O2/c26-23-21(25(32)27-11-10-18-6-2-1-3-7-18)22-24(29-20-9-5-4-8-19(20)28-22)31(23)13-12-30-14-16-33-17-15-30/h1-9H,10-17,26H2,(H,27,32)
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n/an/an/an/a 3.75E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37317
PNG
(2-[4-(6-chloranyl-4-phenyl-quinazolin-2-yl)piperaz...)
Show SMILES OCCN1CCN(CC1)c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
Show InChI InChI=1S/C20H21ClN4O/c21-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)23-20(22-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13H2
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n/an/an/an/a 1.08E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37319
PNG
(3-[[2-(3,5-dimethyl-1-pyrazolyl)-5,6,7,8-tetrahydr...)
Show SMILES Cc1cc(C)n(n1)-c1nc(NCCCO)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C18H23N5OS/c1-11-10-12(2)23(22-11)18-20-16(19-8-5-9-24)15-13-6-3-4-7-14(13)25-17(15)21-18/h10,24H,3-9H2,1-2H3,(H,19,20,21)
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n/an/an/an/a 4.28E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37320
PNG
(1-[[2-(3,5-dimethyl-1-pyrazolyl)-5,6,7,8-tetrahydr...)
Show SMILES CC(O)CNc1nc(nc2sc3CCCCc3c12)-n1nc(C)cc1C
Show InChI InChI=1S/C18H23N5OS/c1-10-8-11(2)23(22-10)18-20-16(19-9-12(3)24)15-13-6-4-5-7-14(13)25-17(15)21-18/h8,12,24H,4-7,9H2,1-3H3,(H,19,20,21)
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n/an/an/an/a 7.79E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30783
PNG
(2,5-diketo-8-methyl-1-thiazol-2-yl-dipyrido[1,2-e:...)
Show SMILES Cc1ccc2nc3n(-c4nccs4)c(=O)c(cc3c(=O)n2c1)C#N
Show InChI InChI=1S/C16H9N5O2S/c1-9-2-3-12-19-13-11(15(23)20(12)8-9)6-10(7-17)14(22)21(13)16-18-4-5-24-16/h2-6,8H,1H3
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37322
PNG
(4-(1-benzotriazolyl)-5-(2-methoxyphenoxy)benzene-1...)
Show SMILES COc1ccccc1Oc1cc(C#N)c(cc1-n1nnc2ccccc12)C#N
Show InChI InChI=1S/C21H13N5O2/c1-27-19-8-4-5-9-20(19)28-21-11-15(13-23)14(12-22)10-18(21)26-17-7-3-2-6-16(17)24-25-26/h2-11H,1H3
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n/an/an/an/a 1.72E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM36953
PNG
(3-(3,4-diethoxyphenyl)-5-(4-pyridyl)-1,2,4-oxadiaz...)
Show SMILES CCOc1ccc(cc1OCC)-c1noc(n1)-c1ccncc1
Show InChI InChI=1S/C17H17N3O3/c1-3-21-14-6-5-13(11-15(14)22-4-2)16-19-17(23-20-16)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3
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n/an/an/an/a 1.16E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37331
PNG
(2-[(4-cyclopropyl-2-thiazolyl)amino]-3,3,3-trifluo...)
Show SMILES CCCCC(=O)NC(Nc1nc(cs1)C1CC1)(C(=O)OCC)C(F)(F)F
Show InChI InChI=1S/C16H22F3N3O3S/c1-3-5-6-12(23)21-15(16(17,18)19,13(24)25-4-2)22-14-20-11(9-26-14)10-7-8-10/h9-10H,3-8H2,1-2H3,(H,20,22)(H,21,23)
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n/an/an/an/a 9.87E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37337
PNG
(MLS000087301 | N,N-dicyclohexyl-5-methyl-1,2-oxazo...)
Show SMILES Cc1cc(no1)C(=O)N(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C17H26N2O2/c1-13-12-16(18-21-13)17(20)19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h12,14-15H,2-11H2,1H3
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n/an/an/an/a 2.56E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37342
PNG
(6-cyclohexyl-1,3-dimethyl-5-phenyl-pyrrolo[3,4-d]p...)
Show SMILES Cn1c2cn(C3CCCCC3)c(-c3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H23N3O2/c1-21-16-13-23(15-11-7-4-8-12-15)18(14-9-5-3-6-10-14)17(16)19(24)22(2)20(21)25/h3,5-6,9-10,13,15H,4,7-8,11-12H2,1-2H3
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n/an/an/an/a 3.12E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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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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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37313
PNG
(2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fura...)
Show SMILES COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc23)cc1OC
Show InChI InChI=1S/C26H25N5O4/c1-33-20-10-9-16(14-21(20)34-2)11-12-31-24(27)22(26(32)28-15-17-6-5-13-35-17)23-25(31)30-19-8-4-3-7-18(19)29-23/h3-10,13-14H,11-12,15,27H2,1-2H3,(H,28,32)
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n/an/an/an/a 4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37316
PNG
(MLS000082760 | N-(1,8-dimethyl-3-pyrazolo[3,4-b]qu...)
Show SMILES Cc1cccc2cc3c(NC(=O)c4ccccn4)nn(C)c3nc12
Show InChI InChI=1S/C18H15N5O/c1-11-6-5-7-12-10-13-16(22-23(2)17(13)20-15(11)12)21-18(24)14-8-3-4-9-19-14/h3-10H,1-2H3,(H,21,22,24)
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n/an/an/an/a 1.27E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37324
PNG
(2,5-diphenyl-N-(2-thiazolin-2-yl)pyrazole-3-carbox...)
Show SMILES O=C(NC1=NCCS1)c1cc(nn1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H16N4OS/c24-18(21-19-20-11-12-25-19)17-13-16(14-7-3-1-4-8-14)22-23(17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,21,24)
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n/an/an/an/a 4.17E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30831
PNG
(MLS000055622 | N-(1-butyl-3-cyano-2-pyrrolo[3,2-b]...)
Show SMILES CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc12
Show InChI InChI=1S/C22H18FN5O/c1-2-3-12-28-20(27-22(29)14-8-10-15(23)11-9-14)16(13-24)19-21(28)26-18-7-5-4-6-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM34490
PNG
(MLS000050059 | N-[4-(5-butan-2-yl-1,3-benzoxazol-2...)
Show SMILES CCC(C)c1ccc2oc(nc2c1)-c1ccc(NC(=O)c2nnc[nH]2)cc1
Show InChI InChI=1S/C20H19N5O2/c1-3-12(2)14-6-9-17-16(10-14)24-20(27-17)13-4-7-15(8-5-13)23-19(26)18-21-11-22-25-18/h4-12H,3H2,1-2H3,(H,23,26)(H,21,22,25)
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n/an/an/an/a 1.93E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37199
PNG
(5-(3,4-diethoxyphenyl)-3-phenyl-1,2,4-oxadiazole |...)
Show SMILES CCOc1ccc(cc1OCC)-c1nc(no1)-c1ccccc1
Show InChI InChI=1S/C18H18N2O3/c1-3-21-15-11-10-14(12-16(15)22-4-2)18-19-17(20-23-18)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3
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n/an/an/an/a 1.92E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37343
PNG
(2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]aceto...)
Show SMILES N#CCSc1nnc(-c2ccccc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C17H12N4S/c18-11-12-22-17-19-15(13-7-3-1-4-8-13)16(20-21-17)14-9-5-2-6-10-14/h1-10H,12H2
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n/an/an/an/a 4.74E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37344
PNG
(2-methyl-4-phenyl-6-(1-pyrrolidinyl)pyrimidine | 2...)
Show SMILES Cc1nc(cc(n1)-c1ccccc1)N1CCCC1
Show InChI InChI=1S/C15H17N3/c1-12-16-14(13-7-3-2-4-8-13)11-15(17-12)18-9-5-6-10-18/h2-4,7-8,11H,5-6,9-10H2,1H3
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37310
PNG
(1-(4-morpholinyl)-3-(propylthio)-5,6,7,8-tetrahydr...)
Show SMILES CCCSc1nc(N2CCOCC2)c2CCCCc2c1C#N
Show InChI InChI=1S/C17H23N3OS/c1-2-11-22-17-15(12-18)13-5-3-4-6-14(13)16(19-17)20-7-9-21-10-8-20/h2-11H2,1H3
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n/an/an/an/a 4.34E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM33039
PNG
(2-amino-4-(4-chlorophenyl)-6-(5-methyl-2-furanyl)-...)
Show SMILES Cc1ccc(o1)-c1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1
Show InChI InChI=1S/C17H12ClN3O/c1-10-2-7-16(22-10)15-8-13(14(9-19)17(20)21-15)11-3-5-12(18)6-4-11/h2-8H,1H3,(H2,20,21)
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37315
PNG
(2-amino-1-hexyl-N-(2-morpholin-4-ylethyl)pyrrolo[3...)
Show SMILES CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc12
Show InChI InChI=1S/C23H32N6O2/c1-2-3-4-7-11-29-21(24)19(23(30)25-10-12-28-13-15-31-16-14-28)20-22(29)27-18-9-6-5-8-17(18)26-20/h5-6,8-9H,2-4,7,10-16,24H2,1H3,(H,25,30)
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n/an/an/an/a 4.23E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30786
PNG
(1-(4-chlorobenzyl)-N-(2-furfuryl)-2-imino-5-keto-d...)
Show SMILES Clc1ccc(Cn2c3nc4ccccn4c(=O)c3cc(C(=O)NCc3ccco3)c2=N)cc1
Show InChI InChI=1S/C24H18ClN5O3/c25-16-8-6-15(7-9-16)14-30-21(26)18(23(31)27-13-17-4-3-11-33-17)12-19-22(30)28-20-5-1-2-10-29(20)24(19)32/h1-12,26H,13-14H2,(H,27,31)
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n/an/an/an/a 6.39E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37325
PNG
(3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-...)
Show SMILES O=c1n(CSc2nnc(C3COc4ccccc4O3)n2-c2ccccc2)nnc2ccccc12
Show InChI InChI=1S/C24H18N6O3S/c31-23-17-10-4-5-11-18(17)25-28-29(23)15-34-24-27-26-22(30(24)16-8-2-1-3-9-16)21-14-32-19-12-6-7-13-20(19)33-21/h1-13,21H,14-15H2
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n/an/an/an/a 2.95E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37334
PNG
(4-[3-(3,5-dimethoxyphenyl)-4-keto-phthalazine-1-ca...)
Show SMILES CCOC(=O)N1CCN(CC1)C(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
Show InChI InChI=1S/C24H26N4O6/c1-4-34-24(31)27-11-9-26(10-12-27)23(30)21-19-7-5-6-8-20(19)22(29)28(25-21)16-13-17(32-2)15-18(14-16)33-3/h5-8,13-15H,4,9-12H2,1-3H3
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37336
PNG
(MLS000046817 | N-[3-(dipropylamino)propyl]-2-(3-ke...)
Show SMILES CCCN(CCC)CCCNC(=O)CC1Nc2ccccc2NC1=O
Show InChI InChI=1S/C19H30N4O2/c1-3-11-23(12-4-2)13-7-10-20-18(24)14-17-19(25)22-16-9-6-5-8-15(16)21-17/h5-6,8-9,17,21H,3-4,7,10-14H2,1-2H3,(H,20,24)(H,22,25)
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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 1.77E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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 7.18E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37347
PNG
(4-(5,6-diphenyl-1,2,4-triazin-3-yl)morpholine | ML...)
Show SMILES C1CN(CCO1)c1nnc(-c2ccccc2)c(n1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c1-3-7-15(8-4-1)17-18(16-9-5-2-6-10-16)21-22-19(20-17)23-11-13-24-14-12-23/h1-10H,11-14H2
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n/an/an/an/a 6.63E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30768
PNG
(2-amino-1-(3-methoxypropyl)-N-(3-methylbutyl)-3-py...)
Show SMILES COCCCn1c(N)c(C(=O)NCCC(C)C)c2nc3ccccc3nc12
Show InChI InChI=1S/C20H27N5O2/c1-13(2)9-10-22-20(26)16-17-19(25(18(16)21)11-6-12-27-3)24-15-8-5-4-7-14(15)23-17/h4-5,7-8,13H,6,9-12,21H2,1-3H3,(H,22,26)
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n/an/an/an/a 3.14E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30784
PNG
(1-(5-methyl-1,2-oxazol-3-yl)-2,5-bis(oxidanylidene...)
Show SMILES Cc1cc(no1)-n1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C16H9N5O3/c1-9-6-13(19-24-9)21-14-11(7-10(8-17)15(21)22)16(23)20-5-3-2-4-12(20)18-14/h2-7H,1H3
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n/an/an/an/a 2.64E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37326
PNG
(2-(1,3-dioxoisoindol-2-yl)ethyl 3-(difluoromethoxy...)
Show SMILES FC(F)Oc1cccc(c1)C(=O)OCCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C18H13F2NO5/c19-18(20)26-12-5-3-4-11(10-12)17(24)25-9-8-21-15(22)13-6-1-2-7-14(13)16(21)23/h1-7,10,18H,8-9H2
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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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37328
PNG
(2-(4,6-dimethyl-2-pyrimidinyl)-4-[(4-fluorophenyl)...)
Show SMILES Cc1nn(c(N)c1Sc1ccc(F)cc1)-c1nc(C)cc(C)n1
Show InChI InChI=1S/C16H16FN5S/c1-9-8-10(2)20-16(19-9)22-15(18)14(11(3)21-22)23-13-6-4-12(17)5-7-13/h4-8H,18H2,1-3H3
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n/an/an/an/a 2.34E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37332
PNG
(MLS000094454 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES Cc1ccc(cc1C)-n1c(=O)[nH]cc(C(=O)Nc2ccc3OCCOc3c2)c1=O
Show InChI InChI=1S/C21H19N3O5/c1-12-3-5-15(9-13(12)2)24-20(26)16(11-22-21(24)27)19(25)23-14-4-6-17-18(10-14)29-8-7-28-17/h3-6,9-11H,7-8H2,1-2H3,(H,22,27)(H,23,25)
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n/an/an/an/a>4.50E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37338
PNG
(4-(1,3,4-oxadiazol-2-yl)phenyl diphenylcarbamate |...)
Show SMILES O=C(Oc1ccc(cc1)-c1nnco1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H15N3O3/c25-21(27-19-13-11-16(12-14-19)20-23-22-15-26-20)24(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H
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n/an/an/an/a 1.41E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30992
PNG
(MLS000108616 | N-(3-chloranyl-4-methyl-phenyl)-2-(...)
Show SMILES Cc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1Cl
Show InChI InChI=1S/C17H16ClN3O2/c1-10-6-7-11(8-12(10)18)19-16(22)9-15-17(23)21-14-5-3-2-4-13(14)20-15/h2-8,15,20H,9H2,1H3,(H,19,22)(H,21,23)
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n/an/an/an/a 8.08E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37309
PNG
(7-((Z)-3-Chloro-but-2-enyl)-1,3-dimethyl-8-pyrroli...)
Show SMILES C\C(Cl)=C\Cn1c(nc2n(C)c(=O)n(C)c(=O)c12)N1CCCC1
Show InChI InChI=1S/C15H20ClN5O2/c1-10(16)6-9-21-11-12(17-14(21)20-7-4-5-8-20)18(2)15(23)19(3)13(11)22/h6H,4-5,7-9H2,1-3H3/b10-6-
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n/an/an/an/a 3.85E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30746
PNG
(1-[4,6-bis(p-anisidino)-s-triazin-2-yl]-4,5-dimeth...)
Show SMILES COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(n2)-n2[nH]c(=O)c(C)c2C)cc1
Show InChI InChI=1S/C22H23N7O3/c1-13-14(2)29(28-19(13)30)22-26-20(23-15-5-9-17(31-3)10-6-15)25-21(27-22)24-16-7-11-18(32-4)12-8-16/h5-12H,1-4H3,(H,28,30)(H2,23,24,25,26,27)
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n/an/an/an/a 1.47E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM30771
PNG
(2-amino-1-(3-morpholinopropyl)-N-piperonyl-pyrrolo...)
Show SMILES Nc1c(C(=O)NCc2ccc3OCOc3c2)c2nc3ccccc3nc2n1CCCN1CCOCC1
Show InChI InChI=1S/C26H28N6O4/c27-24-22(26(33)28-15-17-6-7-20-21(14-17)36-16-35-20)23-25(30-19-5-2-1-4-18(19)29-23)32(24)9-3-8-31-10-12-34-13-11-31/h1-2,4-7,14H,3,8-13,15-16,27H2,(H,28,33)
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n/an/an/an/a 1.91E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37115
PNG
(4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyr...)
Show SMILES CCOc1ccc(cc1OCC)-c1nc(no1)-c1ccncc1
Show InChI InChI=1S/C17H17N3O3/c1-3-21-14-6-5-13(11-15(14)22-4-2)17-19-16(20-23-17)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3
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n/an/an/an/a 2.77E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37339
PNG
(4-[5-(2,2-diphenylethyl)-1,2,4-oxadiazol-3-yl]pyri...)
Show SMILES C(C(c1ccccc1)c1ccccc1)c1nc(no1)-c1ccncc1
Show InChI InChI=1S/C21H17N3O/c1-3-7-16(8-4-1)19(17-9-5-2-6-10-17)15-20-23-21(24-25-20)18-11-13-22-14-12-18/h1-14,19H,15H2
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n/an/an/an/a 5.24E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM37225
PNG
(5-(2,2-diphenylethyl)-3-(3-pyridinyl)-1,2,4-oxadia...)
Show SMILES C(C(c1ccccc1)c1ccccc1)c1nc(no1)-c1cccnc1
Show InChI InChI=1S/C21H17N3O/c1-3-8-16(9-4-1)19(17-10-5-2-6-11-17)14-20-23-21(24-25-20)18-12-7-13-22-15-18/h1-13,15,19H,14H2
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n/an/an/an/a 1.35E+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 Networ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PZ576Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%