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PubMed code 26751273

Compile data set for download or QSAR
Found 92 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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 4-methylaminomethyl-7-methoyxycoumarin as subs...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 7-methoxy-4-trifluoromethylcoumarin-3-acetic a...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by VG metabolism assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using 3-butyryl-7-methoxycoumarin as substrate afte...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 by VR metabolism assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) coexpressed in Escherichia coli with human NADPH reductase using ethoxyresorufin as substrate after 10 mins by ...


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149563
PNG
(CHEMBL3770368)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H22N6O3S/c1-12(2)30-18-5-4-14(8-15(18)9-22)20-23-24-21(31-20)27-13(3)16-10-26(11-19(28)29)7-6-17(16)25-27/h4-5,8,12H,6-7,10-11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50419202
PNG
(CHEMBL1836169)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C
Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149557
PNG
(CHEMBL3769716)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CNCCc2n1
Show InChI InChI=1S/C17H18ClN5OS/c1-10(2)24-15-4-3-11(7-13(15)18)16-20-21-17(25-16)23-9-12-8-19-6-5-14(12)22-23/h3-4,7,9-10,19H,5-6,8H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149558
PNG
(CHEMBL3771116)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1ncc2CNCCc12
Show InChI InChI=1S/C17H18ClN5OS/c1-10(2)24-15-4-3-11(7-13(15)18)16-21-22-17(25-16)23-14-5-6-19-8-12(14)9-20-23/h3-4,7,9-10,19H,5-6,8H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149573
PNG
(CHEMBL3769742)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cn[nH]c1
Show InChI InChI=1S/C14H13ClN4OS/c1-8(2)20-12-4-3-9(5-11(12)15)13-18-19-14(21-13)10-6-16-17-7-10/h3-8H,1-2H3,(H,16,17)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149579
PNG
(CHEMBL3771026)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)N1CCC(CC1)N1CCCC(C1)C(O)=O
Show InChI InChI=1/C22H29ClN4O3S/c1-14(2)30-19-6-5-15(12-18(19)23)20-24-25-22(31-20)26-10-7-17(8-11-26)27-9-3-4-16(13-27)21(28)29/h5-6,12,14,16-17H,3-4,7-11,13H2,1-2H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149583
PNG
(CHEMBL3770492)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cncn1
Show InChI InChI=1S/C13H12ClN5OS/c1-8(2)20-11-4-3-9(5-10(11)14)12-17-18-13(21-12)19-7-15-6-16-19/h3-8H,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149555
PNG
(CHEMBL3770278)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc(C)c(CC(O)=O)c1C
Show InChI InChI=1S/C18H19ClN4O3S/c1-9(2)26-15-6-5-12(7-14(15)19)17-20-21-18(27-17)23-11(4)13(8-16(24)25)10(3)22-23/h5-7,9H,8H2,1-4H3,(H,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149559
PNG
(CHEMBL3769705)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCNCc2c1C
Show InChI InChI=1S/C18H20ClN5OS/c1-10(2)25-16-5-4-12(8-14(16)19)17-21-22-18(26-17)24-11(3)13-9-20-7-6-15(13)23-24/h4-5,8,10,20H,6-7,9H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149568
PNG
(CHEMBL3770858)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C22H24N6O3S/c1-13(2)31-19-5-4-15(10-16(19)11-23)21-24-25-22(32-21)28-14(3)17-12-27(9-7-20(29)30)8-6-18(17)26-28/h4-5,10,13H,6-9,12H2,1-3H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50419202
PNG
(CHEMBL1836169)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C
Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149561
PNG
(CHEMBL3770578)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCNCc2c1C
Show InChI InChI=1S/C19H20N6OS/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-10-21-7-6-16(15)24-25/h4-5,8,11,21H,6-7,10H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149564
PNG
(CHEMBL3769584)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CN(CCC(O)=O)CCc2n1
Show InChI InChI=1S/C20H22ClN5O3S/c1-12(2)29-17-4-3-13(9-15(17)21)19-22-23-20(30-19)26-11-14-10-25(8-6-18(27)28)7-5-16(14)24-26/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149569
PNG
(CHEMBL3771238)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1ncc2CN(CCC(O)=O)CCc12
Show InChI InChI=1S/C20H22ClN5O3S/c1-12(2)29-17-4-3-13(9-15(17)21)19-23-24-20(30-19)26-16-5-7-25(8-6-18(27)28)11-14(16)10-22-26/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(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 |r|
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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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P2 receptor expressed in Saccharomyces cerevisiae after 24 hrs by reporter gene assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149560
PNG
(CHEMBL3770025)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CNCCc2n1
Show InChI InChI=1S/C18H18N6OS/c1-11(2)25-16-4-3-12(7-13(16)8-19)17-21-22-18(26-17)24-10-14-9-20-6-5-15(14)23-24/h3-4,7,10-11,20H,5-6,9H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149567
PNG
(CHEMBL3770458)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CN(CCC(O)=O)CCc2n1
Show InChI InChI=1S/C21H22N6O3S/c1-13(2)30-18-4-3-14(9-15(18)10-22)20-23-24-21(31-20)27-12-16-11-26(8-6-19(28)29)7-5-17(16)25-27/h3-4,9,12-13H,5-8,11H2,1-2H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149574
PNG
(CHEMBL3770596)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(NCCN)s1
Show InChI InChI=1S/C13H17ClN4OS/c1-8(2)19-11-4-3-9(7-10(11)14)12-17-18-13(20-12)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149572
PNG
(CHEMBL3771092)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1ccccc1
Show InChI InChI=1S/C17H15ClN2OS/c1-11(2)21-15-9-8-13(10-14(15)18)17-20-19-16(22-17)12-6-4-3-5-7-12/h3-11H,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149589
PNG
(CHEMBL3770772)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CC(O)=O)c1
Show InChI InChI=1S/C16H15ClN4O3S/c1-9(2)24-13-4-3-10(5-12(13)17)15-19-20-16(25-15)11-6-18-21(7-11)8-14(22)23/h3-7,9H,8H2,1-2H3,(H,22,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149558
PNG
(CHEMBL3771116)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1ncc2CNCCc12
Show InChI InChI=1S/C17H18ClN5OS/c1-10(2)24-15-4-3-11(7-13(15)18)16-21-22-17(25-16)23-14-5-6-19-8-12(14)9-20-23/h3-4,7,9-10,19H,5-6,8H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149570
PNG
(CHEMBL3769451)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CN(CCCC(O)=O)CCc2n1
Show InChI InChI=1S/C21H24ClN5O3S/c1-13(2)30-18-6-5-14(10-16(18)22)20-23-24-21(31-20)27-12-15-11-26(8-3-4-19(28)29)9-7-17(15)25-27/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149571
PNG
(CHEMBL3771073)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CN(CCCC(O)=O)CCc2n1
Show InChI InChI=1S/C22H24N6O3S/c1-14(2)31-19-6-5-15(10-16(19)11-23)21-24-25-22(32-21)28-13-17-12-27(8-3-4-20(29)30)9-7-18(17)26-28/h5-6,10,13-14H,3-4,7-9,12H2,1-2H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
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 |r|
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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n/an/an/an/a 5n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149571
PNG
(CHEMBL3771073)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CN(CCCC(O)=O)CCc2n1
Show InChI InChI=1S/C22H24N6O3S/c1-14(2)31-19-6-5-15(10-16(19)11-23)21-24-25-22(32-21)28-13-17-12-27(8-3-4-20(29)30)9-7-18(17)26-28/h5-6,10,13-14H,3-4,7-9,12H2,1-2H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149561
PNG
(CHEMBL3770578)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCNCc2c1C
Show InChI InChI=1S/C19H20N6OS/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-10-21-7-6-16(15)24-25/h4-5,8,11,21H,6-7,10H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149569
PNG
(CHEMBL3771238)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1ncc2CN(CCC(O)=O)CCc12
Show InChI InChI=1S/C20H22ClN5O3S/c1-12(2)29-17-4-3-13(9-15(17)21)19-23-24-20(30-19)26-16-5-7-25(8-6-18(27)28)11-14(16)10-22-26/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149585
PNG
(CHEMBL3770352)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cn[nH]c1C
Show InChI InChI=1S/C15H15ClN4OS/c1-8(2)21-13-5-4-10(6-12(13)16)14-19-20-15(22-14)11-7-17-18-9(11)3/h4-8H,1-3H3,(H,17,18)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149588
PNG
(CHEMBL3770302)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cncn1C
Show InChI InChI=1S/C15H15ClN4OS/c1-9(2)21-13-5-4-10(6-11(13)16)14-18-19-15(22-14)12-7-17-8-20(12)3/h4-9H,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149555
PNG
(CHEMBL3770278)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc(C)c(CC(O)=O)c1C
Show InChI InChI=1S/C18H19ClN4O3S/c1-9(2)26-15-6-5-12(7-14(15)19)17-20-21-18(27-17)23-11(4)13(8-16(24)25)10(3)22-23/h5-7,9H,8H2,1-4H3,(H,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149585
PNG
(CHEMBL3770352)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cn[nH]c1C
Show InChI InChI=1S/C15H15ClN4OS/c1-8(2)21-13-5-4-10(6-12(13)16)14-19-20-15(22-14)11-7-17-18-9(11)3/h4-8H,1-3H3,(H,17,18)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149587
PNG
(CHEMBL3770587)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1sc(C)nc1C
Show InChI InChI=1S/C16H16ClN3OS2/c1-8(2)21-13-6-5-11(7-12(13)17)15-19-20-16(23-15)14-9(3)18-10(4)22-14/h5-8H,1-4H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149588
PNG
(CHEMBL3770302)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cncn1C
Show InChI InChI=1S/C15H15ClN4OS/c1-9(2)21-13-5-4-10(6-11(13)16)14-18-19-15(22-14)12-7-17-8-20(12)3/h4-9H,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149591
PNG
(CHEMBL3769524)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCN2CCOCC2)c1
Show InChI InChI=1S/C20H24ClN5O2S/c1-14(2)28-18-4-3-15(11-17(18)21)19-23-24-20(29-19)16-12-22-26(13-16)6-5-25-7-9-27-10-8-25/h3-4,11-14H,5-10H2,1-2H3
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149569
PNG
(CHEMBL3771238)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1ncc2CN(CCC(O)=O)CCc12
Show InChI InChI=1S/C20H22ClN5O3S/c1-12(2)29-17-4-3-13(9-15(17)21)19-23-24-20(30-19)26-16-5-7-25(8-6-18(27)28)11-14(16)10-22-26/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,27,28)
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n/an/an/an/a<2.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149557
PNG
(CHEMBL3769716)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CNCCc2n1
Show InChI InChI=1S/C17H18ClN5OS/c1-10(2)24-15-4-3-11(7-13(15)18)16-20-21-17(25-16)23-9-12-8-19-6-5-14(12)22-23/h3-4,7,9-10,19H,5-6,8H2,1-2H3
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n/an/an/an/a 631n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149559
PNG
(CHEMBL3769705)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCNCc2c1C
Show InChI InChI=1S/C18H20ClN5OS/c1-10(2)25-16-5-4-12(8-14(16)19)17-21-22-18(26-17)24-11(3)13-9-20-7-6-15(13)23-24/h4-5,8,10,20H,6-7,9H2,1-3H3
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n/an/an/an/a 158n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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n/an/an/an/a 1.60n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149570
PNG
(CHEMBL3769451)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CN(CCCC(O)=O)CCc2n1
Show InChI InChI=1S/C21H24ClN5O3S/c1-13(2)30-18-6-5-14(10-16(18)22)20-23-24-21(31-20)27-12-15-11-26(8-3-4-19(28)29)9-7-17(15)25-27/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149576
PNG
(CHEMBL3770931)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)N1CCNCC1
Show InChI InChI=1S/C15H19ClN4OS/c1-10(2)21-13-4-3-11(9-12(13)16)14-18-19-15(22-14)20-7-5-17-6-8-20/h3-4,9-10,17H,5-8H2,1-2H3
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n/an/an/an/a 6.31E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149556
PNG
(CHEMBL3770208)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc(C)c(CCC(O)=O)c1C
Show InChI InChI=1S/C19H21ClN4O3S/c1-10(2)27-16-7-5-13(9-15(16)20)18-21-22-19(28-18)24-12(4)14(11(3)23-24)6-8-17(25)26/h5,7,9-10H,6,8H2,1-4H3,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149556
PNG
(CHEMBL3770208)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc(C)c(CCC(O)=O)c1C
Show InChI InChI=1S/C19H21ClN4O3S/c1-10(2)27-16-7-5-13(9-15(16)20)18-21-22-19(28-18)24-12(4)14(11(3)23-24)6-8-17(25)26/h5,7,9-10H,6,8H2,1-4H3,(H,25,26)
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n/an/an/an/a 20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149560
PNG
(CHEMBL3770025)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CNCCc2n1
Show InChI InChI=1S/C18H18N6OS/c1-11(2)25-16-4-3-12(7-13(16)8-19)17-21-22-18(26-17)24-10-14-9-20-6-5-15(14)23-24/h3-4,7,10-11,20H,5-6,9H2,1-2H3
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n/an/an/an/a 126n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149562
PNG
(CHEMBL3770966)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CNCCc2c1C
Show InChI InChI=1S/C19H20N6OS/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-6-7-21-10-16(15)24-25/h4-5,8,11,21H,6-7,10H2,1-3H3
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n/an/an/an/a 158n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149567
PNG
(CHEMBL3770458)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CN(CCC(O)=O)CCc2n1
Show InChI InChI=1S/C21H22N6O3S/c1-13(2)30-18-4-3-14(9-15(18)10-22)20-23-24-21(31-20)27-12-16-11-26(8-6-19(28)29)7-5-17(16)25-27/h3-4,9,12-13H,5-8,11H2,1-2H3,(H,28,29)
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n/an/an/an/a 5n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50419202
PNG
(CHEMBL1836169)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1ccc2CN(CCC(O)=O)CCc2c1C
Show InChI InChI=1S/C25H26N4O4/c1-15(2)32-22-7-5-17(12-19(22)13-26)25-27-24(28-33-25)21-6-4-18-14-29(11-9-23(30)31)10-8-20(18)16(21)3/h4-7,12,15H,8-11,14H2,1-3H3,(H,30,31)
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n/an/an/an/a 32n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149580
PNG
(CHEMBL3769712)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(Nc2ccc(CC(O)=O)cc2)s1
Show InChI InChI=1S/C19H18ClN3O3S/c1-11(2)26-16-8-5-13(10-15(16)20)18-22-23-19(27-18)21-14-6-3-12(4-7-14)9-17(24)25/h3-8,10-11H,9H2,1-2H3,(H,21,23)(H,24,25)
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n/an/an/an/a 1.26E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149586
PNG
(CHEMBL3770390)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1ccnn1C
Show InChI InChI=1S/C15H15ClN4OS/c1-9(2)21-13-5-4-10(8-11(13)16)14-18-19-15(22-14)12-6-7-17-20(12)3/h4-9H,1-3H3
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n/an/an/an/a 251n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149590
PNG
(CHEMBL3769703)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCC(O)=O)c1C
Show InChI InChI=1S/C18H19ClN4O3S/c1-10(2)26-15-5-4-12(8-14(15)19)17-21-22-18(27-17)13-9-20-23(11(13)3)7-6-16(24)25/h4-5,8-10H,6-7H2,1-3H3,(H,24,25)
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n/an/an/an/a 2.51E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149591
PNG
(CHEMBL3769524)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCN2CCOCC2)c1
Show InChI InChI=1S/C20H24ClN5O2S/c1-14(2)28-18-4-3-15(11-17(18)21)19-23-24-20(29-19)16-12-22-26(13-16)6-5-25-7-9-27-10-8-25/h3-4,11-14H,5-10H2,1-2H3
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n/an/an/an/a 1.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149584
PNG
(CHEMBL3770423)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1ccno1
Show InChI InChI=1S/C14H12ClN3O2S/c1-8(2)19-11-4-3-9(7-10(11)15)13-17-18-14(21-13)12-5-6-16-20-12/h3-8H,1-2H3
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149586
PNG
(CHEMBL3770390)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1ccnn1C
Show InChI InChI=1S/C15H15ClN4OS/c1-9(2)21-13-5-4-10(8-11(13)16)14-18-19-15(22-14)12-6-7-17-20(12)3/h4-9H,1-3H3
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149590
PNG
(CHEMBL3769703)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CCC(O)=O)c1C
Show InChI InChI=1S/C18H19ClN4O3S/c1-10(2)26-15-5-4-12(8-14(15)19)17-21-22-18(27-17)13-9-20-23(11(13)3)7-6-16(24)25/h4-5,8-10H,6-7H2,1-3H3,(H,24,25)
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149561
PNG
(CHEMBL3770578)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCNCc2c1C
Show InChI InChI=1S/C19H20N6OS/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-10-21-7-6-16(15)24-25/h4-5,8,11,21H,6-7,10H2,1-3H3
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149562
PNG
(CHEMBL3770966)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CNCCc2c1C
Show InChI InChI=1S/C19H20N6OS/c1-11(2)26-17-5-4-13(8-14(17)9-20)18-22-23-19(27-18)25-12(3)15-6-7-21-10-16(15)24-25/h4-5,8,11,21H,6-7,10H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P4 receptor expressed in CHO-K1 cells by aequorin calcium accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor expressed in CHO-K1 cells by aequorin calcium accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149559
PNG
(CHEMBL3769705)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCNCc2c1C
Show InChI InChI=1S/C18H20ClN5OS/c1-10(2)25-16-5-4-12(8-14(16)19)17-21-22-18(26-17)24-11(3)13-9-20-7-6-15(13)23-24/h4-5,8,10,20H,6-7,9H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149577
PNG
(CHEMBL3769494)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(NC2CCN(CC(O)=O)CC2)s1
Show InChI InChI=1S/C18H23ClN4O3S/c1-11(2)26-15-4-3-12(9-14(15)19)17-21-22-18(27-17)20-13-5-7-23(8-6-13)10-16(24)25/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,20,22)(H,24,25)
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n/an/an/an/a 2.51E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149582
PNG
(CHEMBL3770821)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)N1CCc2cc(CCC(O)=O)ccc12
Show InChI InChI=1S/C22H22ClN3O3S/c1-13(2)29-19-7-5-16(12-17(19)23)21-24-25-22(30-21)26-10-9-15-11-14(3-6-18(15)26)4-8-20(27)28/h3,5-7,11-13H,4,8-10H2,1-2H3,(H,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149587
PNG
(CHEMBL3770587)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1sc(C)nc1C
Show InChI InChI=1S/C16H16ClN3OS2/c1-8(2)21-13-6-5-11(7-12(13)17)15-19-20-16(23-15)14-9(3)18-10(4)22-14/h5-8H,1-4H3
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n/an/an/an/a 251n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149556
PNG
(CHEMBL3770208)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc(C)c(CCC(O)=O)c1C
Show InChI InChI=1S/C19H21ClN4O3S/c1-10(2)27-16-7-5-13(9-15(16)20)18-21-22-19(28-18)24-12(4)14(11(3)23-24)6-8-17(25)26/h5,7,9-10H,6,8H2,1-4H3,(H,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149583
PNG
(CHEMBL3770492)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cncn1
Show InChI InChI=1S/C13H12ClN5OS/c1-8(2)20-11-4-3-9(5-10(11)14)12-17-18-13(21-12)19-7-15-6-16-19/h3-8H,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149557
PNG
(CHEMBL3769716)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CNCCc2n1
Show InChI InChI=1S/C17H18ClN5OS/c1-10(2)24-15-4-3-11(7-13(15)18)16-20-21-17(25-16)23-9-12-8-19-6-5-14(12)22-23/h3-4,7,9-10,19H,5-6,8H2,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149563
PNG
(CHEMBL3770368)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H22N6O3S/c1-12(2)30-18-5-4-14(8-15(18)9-22)20-23-24-21(31-20)27-13(3)16-10-26(11-19(28)29)7-6-17(16)25-27/h4-5,8,12H,6-7,10-11H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149570
PNG
(CHEMBL3769451)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CN(CCCC(O)=O)CCc2n1
Show InChI InChI=1S/C21H24ClN5O3S/c1-13(2)30-18-6-5-14(10-16(18)22)20-23-24-21(31-20)27-12-15-11-26(8-3-4-19(28)29)9-7-17(15)25-27/h5-6,10,12-13H,3-4,7-9,11H2,1-2H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149564
PNG
(CHEMBL3769584)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CN(CCC(O)=O)CCc2n1
Show InChI InChI=1S/C20H22ClN5O3S/c1-12(2)29-17-4-3-13(9-15(17)21)19-22-23-20(30-19)26-11-14-10-25(8-6-18(27)28)7-5-16(14)24-26/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(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 |r|
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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n/an/an/an/a 4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149572
PNG
(CHEMBL3771092)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1ccccc1
Show InChI InChI=1S/C17H15ClN2OS/c1-11(2)21-15-9-8-13(10-14(15)18)17-20-19-16(22-17)12-6-4-3-5-7-12/h3-11H,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149575
PNG
(CHEMBL3771070)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(NCCNCCC(O)=O)s1
Show InChI InChI=1S/C16H21ClN4O3S/c1-10(2)24-13-4-3-11(9-12(13)17)15-20-21-16(25-15)19-8-7-18-6-5-14(22)23/h3-4,9-10,18H,5-8H2,1-2H3,(H,19,21)(H,22,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149578
PNG
(CHEMBL3770305)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(NC2=CCNCC2)s1 |t:17|
Show InChI InChI=1S/C16H19ClN4OS/c1-10(2)22-14-4-3-11(9-13(14)17)15-20-21-16(23-15)19-12-5-7-18-8-6-12/h3-5,9-10,18H,6-8H2,1-2H3,(H,19,21)
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n/an/an/an/a 1.59E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149581
PNG
(CHEMBL3771149)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)N1CCOc2c(CCC(O)=O)cccc12
Show InChI InChI=1S/C22H22ClN3O4S/c1-13(2)30-18-8-6-15(12-16(18)23)21-24-25-22(31-21)26-10-11-29-20-14(7-9-19(27)28)4-3-5-17(20)26/h3-6,8,12-13H,7,9-11H2,1-2H3,(H,27,28)
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n/an/an/an/a 251n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149573
PNG
(CHEMBL3769742)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cn[nH]c1
Show InChI InChI=1S/C14H13ClN4OS/c1-8(2)20-12-4-3-9(5-11(12)15)13-18-19-14(21-13)10-6-16-17-7-10/h3-8H,1-2H3,(H,16,17)
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n/an/an/an/a 631n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149584
PNG
(CHEMBL3770423)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1ccno1
Show InChI InChI=1S/C14H12ClN3O2S/c1-8(2)19-11-4-3-9(7-10(11)15)13-17-18-14(21-13)12-5-6-16-20-12/h3-8H,1-2H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149589
PNG
(CHEMBL3770772)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cnn(CC(O)=O)c1
Show InChI InChI=1S/C16H15ClN4O3S/c1-9(2)24-13-4-3-10(5-12(13)17)15-19-20-16(25-15)11-6-18-21(7-11)8-14(22)23/h3-7,9H,8H2,1-2H3,(H,22,23)
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n/an/an/an/a 2.51E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149566
PNG
(CHEMBL3769933)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C21H24ClN5O3S/c1-12(2)30-18-5-4-14(10-16(18)22)20-23-24-21(31-20)27-13(3)15-11-26(9-7-19(28)29)8-6-17(15)25-27/h4-5,10,12H,6-9,11H2,1-3H3,(H,28,29)
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n/an/an/an/a 6.30n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149564
PNG
(CHEMBL3769584)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1cc2CN(CCC(O)=O)CCc2n1
Show InChI InChI=1S/C20H22ClN5O3S/c1-12(2)29-17-4-3-13(9-15(17)21)19-22-23-20(30-19)26-11-14-10-25(8-6-18(27)28)7-5-16(14)24-26/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,27,28)
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149567
PNG
(CHEMBL3770458)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CN(CCC(O)=O)CCc2n1
Show InChI InChI=1S/C21H22N6O3S/c1-13(2)30-18-4-3-14(9-15(18)10-22)20-23-24-21(31-20)27-12-16-11-26(8-6-19(28)29)7-5-17(16)25-27/h3-4,9,12-13H,5-8,11H2,1-2H3,(H,28,29)
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149555
PNG
(CHEMBL3770278)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1nc(C)c(CC(O)=O)c1C
Show InChI InChI=1S/C18H19ClN4O3S/c1-9(2)26-15-6-5-12(7-14(15)19)17-20-21-18(27-17)23-11(4)13(8-16(24)25)10(3)22-23/h5-7,9H,8H2,1-4H3,(H,24,25)
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n/an/an/an/a 1.59E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149558
PNG
(CHEMBL3771116)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-n1ncc2CNCCc12
Show InChI InChI=1S/C17H18ClN5OS/c1-10(2)24-15-4-3-11(7-13(15)18)16-21-22-17(25-16)23-14-5-6-19-8-12(14)9-20-23/h3-4,7,9-10,19H,5-6,8H2,1-2H3
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n/an/an/an/a 794n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149568
PNG
(CHEMBL3770858)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C22H24N6O3S/c1-13(2)31-19-5-4-15(10-16(19)11-23)21-24-25-22(32-21)28-14(3)17-12-27(9-7-20(29)30)8-6-18(17)26-28/h4-5,10,13H,6-9,12H2,1-3H3,(H,29,30)
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n/an/an/an/a 3.20n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 EDG1 cells by beta-arrestin recruitment assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50149568
PNG
(CHEMBL3770858)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1nc2CCN(CCC(O)=O)Cc2c1C
Show InChI InChI=1S/C22H24N6O3S/c1-13(2)31-19-5-4-15(10-16(19)11-23)21-24-25-22(32-21)28-14(3)17-12-27(9-7-20(29)30)8-6-18(17)26-28/h4-5,10,13H,6-9,12H2,1-3H3,(H,29,30)
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n/an/an/an/a 16n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in RH7777 cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50149560
PNG
(CHEMBL3770025)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nnc(s1)-n1cc2CNCCc2n1
Show InChI InChI=1S/C18H18N6OS/c1-11(2)25-16-4-3-12(7-13(16)8-19)17-21-22-18(26-17)24-10-14-9-20-6-5-15(14)23-24/h3-4,7,10-11,20H,5-6,9H2,1-2H3
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n/an/an/an/a<3.16E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in RBL cells by [35S]GTP-gammaS accumulation assay


J Med Chem 59: 1003-20 (2016)


BindingDB Entry DOI: 10.7270/Q2KP842C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%