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Compile Data Set for Download or QSAR

Found 2202 hits Enz. Inhib. hit(s) with Target = 'Sphingosine 1-phosphate receptor 3'   
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))
BDBM22227
PNG
((1S,2S)-2-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(tr...)
Show SMILES CC(C)Oc1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc(cc1C)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C23H21F3N2O4/c1-11(2)31-19-7-5-14(9-18(19)23(24,25)26)21-27-20(28-32-21)15-6-4-13(8-12(15)3)16-10-17(16)22(29)30/h4-9,11,16-17H,10H2,1-3H3,(H,29,30)/t16-,17+/m1/s1
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n/an/an/an/a 123n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22223
PNG
(3-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-o...)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc(CCC(O)=O)cc1C
Show InChI InChI=1S/C22H21N3O4/c1-13(2)28-19-8-6-16(11-17(19)12-23)22-24-21(25-29-22)18-7-4-15(10-14(18)3)5-9-20(26)27/h4,6-8,10-11,13H,5,9H2,1-3H3,(H,26,27)
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n/an/an/an/a 1.10E+3n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22224
PNG
(2-methyl-3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(t...)
Show SMILES CC(C)Oc1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc(CC(C)C(O)=O)cc1C
Show InChI InChI=1S/C23H23F3N2O4/c1-12(2)31-19-8-6-16(11-18(19)23(24,25)26)21-27-20(28-32-21)17-7-5-15(9-13(17)3)10-14(4)22(29)30/h5-9,11-12,14H,10H2,1-4H3,(H,29,30)
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n/an/an/an/a 400n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22225
PNG
(3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluorom...)
Show SMILES CC(C)Oc1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc(cc1C)C(C)CC(O)=O
Show InChI InChI=1S/C23H23F3N2O4/c1-12(2)31-19-8-6-16(11-18(19)23(24,25)26)22-27-21(28-32-22)17-7-5-15(9-14(17)4)13(3)10-20(29)30/h5-9,11-13H,10H2,1-4H3,(H,29,30)
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n/an/an/an/a 184n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22229
PNG
((1S,2R)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]...)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc(cc1C)[C@@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C23H21N3O4/c1-12(2)29-20-7-5-15(9-16(20)11-24)22-25-21(26-30-22)17-6-4-14(8-13(17)3)18-10-19(18)23(27)28/h4-9,12,18-19H,10H2,1-3H3,(H,27,28)/t18-,19-/m0/s1
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n/an/an/an/a>1.00E+3n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22228
PNG
((1S,2S)-2-(4-{5-[3-cyano-4-(propan-2-yloxy)phenyl]...)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc(cc1C)[C@H]1C[C@@H]1C(O)=O
Show InChI InChI=1S/C23H21N3O4/c1-12(2)29-20-7-5-15(9-16(20)11-24)22-25-21(26-30-22)17-6-4-14(8-13(17)3)18-10-19(18)23(27)28/h4-9,12,18-19H,10H2,1-3H3,(H,27,28)/t18-,19+/m1/s1
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n/an/an/an/a>1.00E+4n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22222
PNG
(3-(3-methyl-4-{5-[4-(propan-2-yloxy)-3-(trifluorom...)
Show SMILES CC(C)Oc1ccc(cc1C(F)(F)F)-c1nc(no1)-c1ccc(CCC(O)=O)cc1C
Show InChI InChI=1S/C22H21F3N2O4/c1-12(2)30-18-8-6-15(11-17(18)22(23,24)25)21-26-20(27-31-21)16-7-4-14(10-13(16)3)5-9-19(28)29/h4,6-8,10-12H,5,9H2,1-3H3,(H,28,29)
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n/an/an/an/a 110n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22226
PNG
(3-(5-{5-[3-cyano-4-(propan-2-yloxy)phenyl]-1,2,4-o...)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc(CCC(O)=O)nc1C
Show InChI InChI=1S/C21H20N4O4/c1-12(2)28-18-8-4-14(10-15(18)11-22)21-24-20(25-29-21)17-7-5-16(23-13(17)3)6-9-19(26)27/h4-5,7-8,10,12H,6,9H2,1-3H3,(H,26,27)
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n/an/an/an/a 2.76E+3n/an/a7.422



Merck Research Laboratories



Assay Description
EC50s were determined by measuring the binding of [35S]-GTP-gamma-S to S1P receptors expressed in transfected Chinese hamster ovary (CHO) cell membr...


Bioorg Med Chem Lett 17: 828-31 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.057
BindingDB Entry DOI: 10.7270/Q22N50JV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22202
PNG
(S1P | [32P]S1P | [33P]S1P | sphingosine-1-phosphat...)
Show SMILES CCCCCCCCCCCCC\C=C/C(O)C(N)COP(O)(O)=O
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14-
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5.40 -43.9n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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5.90 -43.7n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)
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13 -41.8n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m1/s1
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586 -33.1n/an/an/an/an/a7.54



Mitsubishi Pharma Corporation



Assay Description
Ki Values were determined by competition of [32P]-S1P binding to stably transfected CHO (S1P1,2,4) or RH7777 (S1P3,5) cells expressing the indicated ...


Bioorg Med Chem 13: 425-32 (2005)


Article DOI: 10.1016/j.bmc.2004.10.008
BindingDB Entry DOI: 10.7270/Q257199Q
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22212
PNG
(1,2,4-oxadiazole based compound, 29 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Oc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C22H23N3O4/c1-14(2)28-19-9-7-17(8-10-19)21-23-20(24-29-21)16-5-3-15(4-6-16)11-25-12-18(13-25)22(26)27/h3-10,14,18H,11-13H2,1-2H3,(H,26,27)
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n/an/a>1.00E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22211
PNG
(1,2,4-oxadiazole based compound, 28 | 1-({4-[5-(4-...)
Show SMILES CCOc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C21H21N3O4/c1-2-27-18-9-7-16(8-10-18)20-22-19(23-28-20)15-5-3-14(4-6-15)11-24-12-17(13-24)21(25)26/h3-10,17H,2,11-13H2,1H3,(H,25,26)
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n/an/a>1.00E+3n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22210
PNG
(1,2,4-oxadiazole based compound, 27 | 1-[(4-{5-[4-...)
Show SMILES CC(C)(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H27N3O3/c1-24(2,3)12-16-4-10-19(11-5-16)22-25-21(26-30-22)18-8-6-17(7-9-18)13-27-14-20(15-27)23(28)29/h4-11,20H,12-15H2,1-3H3,(H,28,29)
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n/an/a 1.00E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22209
PNG
(1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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n/an/a 1.20E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22208
PNG
(1,2,4-oxadiazole based compound, 25 | 1-({4-[5-(4-...)
Show SMILES CCCCCCc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C25H29N3O3/c1-2-3-4-5-6-18-7-13-21(14-8-18)24-26-23(27-31-24)20-11-9-19(10-12-20)15-28-16-22(17-28)25(29)30/h7-14,22H,2-6,15-17H2,1H3,(H,29,30)
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n/an/a>1.00E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22207
PNG
(1,2,4-oxadiazole based compound, 24 | 1-({4-[5-(4-...)
Show SMILES CCCCc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-2-3-4-16-5-11-19(12-6-16)22-24-21(25-29-22)18-9-7-17(8-10-18)13-26-14-20(15-26)23(27)28/h5-12,20H,2-4,13-15H2,1H3,(H,27,28)
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n/an/a>1.00E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22206
PNG
(1,2,4-oxadiazole based compound, 23 | 1-({4-[5-(4-...)
Show SMILES CCCc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C22H23N3O3/c1-2-3-15-4-10-18(11-5-15)21-23-20(24-28-21)17-8-6-16(7-9-17)12-25-13-19(14-25)22(26)27/h4-11,19H,2-3,12-14H2,1H3,(H,26,27)
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n/an/a 5.80E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22205
PNG
(1,2,4-oxadiazole based compound, 22 | 1-[(4-{5-[4-...)
Show SMILES CCC(C)(C)c1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C24H27N3O3/c1-4-24(2,3)20-11-9-18(10-12-20)22-25-21(26-30-22)17-7-5-16(6-8-17)13-27-14-19(15-27)23(28)29/h5-12,19H,4,13-15H2,1-3H3,(H,28,29)
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n/an/a 3.09E+3n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22204
PNG
(1,2,4-oxadiazole based compound, 21 | 1-({4-[5-(4-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-24-20(25-29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
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n/an/a 1.20E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22201
PNG
(1,3,4-oxadiazole based compound, 9 | 1-({4-[5-(4-t...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(o1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
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n/an/a>1.00E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22203
PNG
(1,2,4-oxadiazole based compound, 13 | 1-({4-[3-(4-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(n1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-16(9-11-19)20-24-21(29-25-20)17-6-4-15(5-7-17)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
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n/an/a>1.00E+4n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM50198836
PNG
(CHEMBL389033 | [3-amino-3-(3-octylphenylcarbamoyl)...)
Show SMILES CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(O)(O)=O)c1
Show InChI InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [32P]S1P from human S1P3 receptor expressed in HEK293T cells


Bioorg Med Chem 15: 663-77 (2006)


Article DOI: 10.1016/j.bmc.2006.10.060
BindingDB Entry DOI: 10.7270/Q2FN15VV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM50133425
PNG
(CHEMBL227371 | CHEMBL422074 | Phosphoric acid mono...)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(O)(O)=O)cc1
Show InChI InChI=1S/C17H29N2O5P/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-17(20)16(18)13-24-25(21,22)23/h9-12,16H,2-8,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Displacement of [32P]S1P from human S1P3 receptor expressed in HEK293T cells


Bioorg Med Chem 15: 663-77 (2006)


Article DOI: 10.1016/j.bmc.2006.10.060
BindingDB Entry DOI: 10.7270/Q2FN15VV
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22213
PNG
(1,2,4-oxadiazole based compound, 30 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CC2)C1
Show InChI InChI=1S/C22H21N3O3/c26-22(27)19-12-25(13-19)11-14-1-3-17(4-2-14)20-23-21(28-24-20)18-9-7-16(8-10-18)15-5-6-15/h1-4,7-10,15,19H,5-6,11-13H2,(H,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22214
PNG
(1,2,4-oxadiazole based compound, 31 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CCC2)C1
Show InChI InChI=1S/C23H23N3O3/c27-23(28)20-13-26(14-20)12-15-4-6-18(7-5-15)21-24-22(29-25-21)19-10-8-17(9-11-19)16-2-1-3-16/h4-11,16,20H,1-3,12-14H2,(H,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22215
PNG
(1,2,4-oxadiazole based compound, 32 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CCCC2)C1
Show InChI InChI=1S/C24H25N3O3/c28-24(29)21-14-27(15-21)13-16-5-7-19(8-6-16)22-25-23(30-26-22)20-11-9-18(10-12-20)17-3-1-2-4-17/h5-12,17,21H,1-4,13-15H2,(H,28,29)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22216
PNG
(1,2,4-oxadiazole based compound, 33 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CCCCC2)C1
Show InChI InChI=1S/C25H27N3O3/c29-25(30)22-15-28(16-22)14-17-6-8-20(9-7-17)23-26-24(31-27-23)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,29,30)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22217
PNG
(1,2,4-oxadiazole based compound, 34 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)-c2ccccc2)C1
Show InChI InChI=1S/C25H21N3O3/c29-25(30)22-15-28(16-22)14-17-6-8-20(9-7-17)23-26-24(31-27-23)21-12-10-19(11-13-21)18-4-2-1-3-5-18/h1-13,22H,14-16H2,(H,29,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22219
PNG
(1,2,4-oxadiazole based compound, 36 | 1-{[4-(5-{4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)[C@H]2CCC(F)(F)C2)C1
Show InChI InChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m0/s1
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n/an/a 4.28E+3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22220
PNG
(1,2,4-oxadiazole based compound, 37 | 1-{[4-(5-{4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)[C@@H]2CCC(F)(F)C2)C1
Show InChI InChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m1/s1
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n/an/a 4.02E+3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (human))
BDBM22221
PNG
(1,3,4-oxadiazole based compound, 5 | 2-[5-(4-tert-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(o1)-c1ccccc1N
Show InChI InChI=1S/C18H19N3O/c1-18(2,3)13-10-8-12(9-11-13)16-20-21-17(22-16)14-6-4-5-7-15(14)19/h4-11H,19H2,1-3H3
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n/an/a>5.00E+3n/an/an/an/an/an/a



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
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))
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))
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))
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))
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))
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>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))
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))
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))
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))
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))
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))
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))
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))
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))
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
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