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PubMed code 22500954

Compile data set for download or QSAR
Found 99 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 2C9


(Homo sapiens (Human))
BDBM50388467
PNG
(CHEMBL2059521)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27NO3S/c1-4-21-18(8-6-10-26(28)29)7-5-9-22(21)25-14-13-24(31-25)19-11-12-23(30-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,28,29)
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n/an/a 1.58E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388468
PNG
(CHEMBL2059527)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(cc1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C28H29NO3/c1-4-25-21(8-6-10-28(30)31)7-5-9-26(25)22-13-11-20(12-14-22)23-15-16-27(32-19(2)3)24(17-23)18-29/h5,7,9,11-17,19H,4,6,8,10H2,1-3H3,(H,30,31)
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n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388466
PNG
(CHEMBL2059520)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H26N2O3S/c1-4-20-17(8-6-10-24(28)29)7-5-9-21(20)23-15-27-25(31-23)18-11-12-22(30-16(2)3)19(13-18)14-26/h5,7,9,11-13,15-16H,4,6,8,10H2,1-3H3,(H,28,29)
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n/an/a 3.98E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388465
PNG
(CHEMBL2059517)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388470
PNG
(CHEMBL2057232)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cnc(nc1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-22-18(8-6-10-25(30)31)7-5-9-23(22)21-15-28-26(29-16-21)19-11-12-24(32-17(2)3)20(13-19)14-27/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,30,31)
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n/an/a 6.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388473
PNG
(CHEMBL2059519)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(o1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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n/an/a 7.94E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50388464
PNG
(CHEMBL2057285)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C29H34N4O2S/c1-4-25-20(10-13-33-14-11-21(12-15-33)29(34)35)6-5-7-26(25)27-31-28(36-32-27)23-9-8-22(16-19(2)3)24(17-23)18-30/h5-9,17,19,21H,4,10-16H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388464
PNG
(CHEMBL2057285)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C29H34N4O2S/c1-4-25-20(10-13-33-14-11-21(12-15-33)29(34)35)6-5-7-26(25)27-31-28(36-32-27)23-9-8-22(16-19(2)3)24(17-23)18-30/h5-9,17,19,21H,4,10-16H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50388469
PNG
(CHEMBL2059516)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50388471
PNG
(CHEMBL2057282)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388469
PNG
(CHEMBL2059516)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388469
PNG
(CHEMBL2059516)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388471
PNG
(CHEMBL2057282)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50388472
PNG
(CHEMBL2059515)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388472
PNG
(CHEMBL2059515)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50388472
PNG
(CHEMBL2059515)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50388469
PNG
(CHEMBL2059516)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50388464
PNG
(CHEMBL2057285)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C29H34N4O2S/c1-4-25-20(10-13-33-14-11-21(12-15-33)29(34)35)6-5-7-26(25)27-31-28(36-32-27)23-9-8-22(16-19(2)3)24(17-23)18-30/h5-9,17,19,21H,4,10-16H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50388471
PNG
(CHEMBL2057282)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388464
PNG
(CHEMBL2057285)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C29H34N4O2S/c1-4-25-20(10-13-33-14-11-21(12-15-33)29(34)35)6-5-7-26(25)27-31-28(36-32-27)23-9-8-22(16-19(2)3)24(17-23)18-30/h5-9,17,19,21H,4,10-16H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50388464
PNG
(CHEMBL2057285)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C29H34N4O2S/c1-4-25-20(10-13-33-14-11-21(12-15-33)29(34)35)6-5-7-26(25)27-31-28(36-32-27)23-9-8-22(16-19(2)3)24(17-23)18-30/h5-9,17,19,21H,4,10-16H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50388471
PNG
(CHEMBL2057282)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50388472
PNG
(CHEMBL2059515)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50388471
PNG
(CHEMBL2057282)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50388472
PNG
(CHEMBL2059515)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388473
PNG
(CHEMBL2059519)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(o1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420130
PNG
(CHEMBL2059525)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cc([nH]n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H27N3O3/c1-4-20-17(8-6-10-25(29)30)7-5-9-21(20)23-14-22(27-28-23)18-11-12-24(31-16(2)3)19(13-18)15-26/h5,7,9,11-14,16H,4,6,8,10H2,1-3H3,(H,27,28)(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420133
PNG
(CHEMBL2059529)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(nc1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)21-11-13-25(29-17-21)20-12-14-26(32-18(2)3)22(15-20)16-28/h5,7,9,11-15,17-18H,4,6,8,10H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388471
PNG
(CHEMBL2057282)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420117
PNG
(CHEMBL2057283)
Show SMILES CCc1c(CCN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C25H28ClN3O3S/c1-4-19-16(10-11-29-13-18(14-29)25(30)31)6-5-7-20(19)23-27-24(33-28-23)17-8-9-22(21(26)12-17)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420122
PNG
(CHEMBL2059665)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cc(ncn1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-21-18(8-6-10-26(30)31)7-5-9-22(21)24-14-23(28-16-29-24)19-11-12-25(32-17(2)3)20(13-19)15-27/h5,7,9,11-14,16-17H,4,6,8,10H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388466
PNG
(CHEMBL2059520)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H26N2O3S/c1-4-20-17(8-6-10-24(28)29)7-5-9-21(20)23-15-27-25(31-23)18-11-12-22(30-16(2)3)19(13-18)14-26/h5,7,9,11-13,15-16H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420131
PNG
(CHEMBL2059526)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1c[nH]c(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H27N3O3/c1-4-20-17(8-6-10-24(29)30)7-5-9-21(20)22-15-27-25(28-22)18-11-12-23(31-16(2)3)19(13-18)14-26/h5,7,9,11-13,15-16H,4,6,8,10H2,1-3H3,(H,27,28)(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420136
PNG
(CHEMBL2059669)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C23H25ClN2O3S/c1-4-17-15(8-6-10-21(27)28)7-5-9-18(17)22-25-23(30-26-22)16-11-12-20(19(24)13-16)29-14(2)3/h5,7,9,11-14H,4,6,8,10H2,1-3H3,(H,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420145
PNG
(CHEMBL2059679)
Show SMILES CCc1c(CCCC(O)=O)cncc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H26N4O2S/c1-4-20-18(6-5-7-22(29)30)13-26-14-21(20)23-27-24(31-28-23)17-9-8-16(10-15(2)3)19(11-17)12-25/h8-9,11,13-15H,4-7,10H2,1-3H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420111
PNG
(CHEMBL2059684)
Show SMILES CCc1c(CCN(C)CC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H28F3N3O3S/c1-5-18-16(11-12-31(4)14-22(32)33)7-6-8-19(18)23-29-24(35-30-23)17-9-10-21(34-15(2)3)20(13-17)25(26,27)28/h6-10,13,15H,5,11-12,14H2,1-4H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388471
PNG
(CHEMBL2057282)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C27H32ClN3O3S/c1-4-21-18(10-13-31-14-11-19(12-15-31)27(32)33)6-5-7-22(21)25-29-26(35-30-25)20-8-9-24(23(28)16-20)34-17(2)3/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388465
PNG
(CHEMBL2059517)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388470
PNG
(CHEMBL2057232)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cnc(nc1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-22-18(8-6-10-25(30)31)7-5-9-23(22)21-15-28-26(29-16-21)19-11-12-24(32-17(2)3)20(13-19)14-27/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420126
PNG
(CHEMBL2059518)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nc(ns1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-26-23(27-31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388467
PNG
(CHEMBL2059521)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27NO3S/c1-4-21-18(8-6-10-26(28)29)7-5-9-22(21)25-14-13-24(31-25)19-11-12-23(30-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420127
PNG
(CHEMBL2059522)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cc(no1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H26N2O4/c1-4-20-17(8-6-10-25(28)29)7-5-9-21(20)24-14-22(27-31-24)18-11-12-23(30-16(2)3)19(13-18)15-26/h5,7,9,11-14,16H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420144
PNG
(CHEMBL2059678)
Show SMILES CCc1c(CCCC(O)=O)cncc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C22H24ClN3O3S/c1-4-16-15(6-5-7-20(27)28)11-24-12-17(16)21-25-22(30-26-21)14-8-9-19(18(23)10-14)29-13(2)3/h8-13H,4-7H2,1-3H3,(H,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420147
PNG
(CHEMBL2059676)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F3N2O2S/c1-2-20-17(11-7-13-24(33)34)10-6-12-22(20)25-31-26(35-32-25)19-14-15-21(18-8-4-3-5-9-18)23(16-19)27(28,29)30/h3-6,8-10,12,14-16H,2,7,11,13H2,1H3,(H,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420112
PNG
(CHEMBL2059685)
Show SMILES CCc1c(CN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H30F3N3O3S/c1-4-20-19(15-33-12-10-17(11-13-33)26(34)35)6-5-7-21(20)24-31-25(37-32-24)18-8-9-23(36-16(2)3)22(14-18)27(28,29)30/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388464
PNG
(CHEMBL2057285)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C29H34N4O2S/c1-4-25-20(10-13-33-14-11-21(12-15-33)29(34)35)6-5-7-26(25)27-31-28(36-32-27)23-9-8-22(16-19(2)3)24(17-23)18-30/h5-9,17,19,21H,4,10-16H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420120
PNG
(CHEMBL2057287)
Show SMILES CCc1c(CCN2CC(O)C2)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H30N4OS/c1-4-23-18(10-11-30-15-22(31)16-30)6-5-7-24(23)25-28-26(32-29-25)20-9-8-19(12-17(2)3)21(13-20)14-27/h5-9,13,17,22,31H,4,10-12,15-16H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388472
PNG
(CHEMBL2059515)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388467
PNG
(CHEMBL2059521)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27NO3S/c1-4-21-18(8-6-10-26(28)29)7-5-9-22(21)25-14-13-24(31-25)19-11-12-23(30-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388468
PNG
(CHEMBL2059527)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(cc1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C28H29NO3/c1-4-25-21(8-6-10-28(30)31)7-5-9-26(25)22-13-11-20(12-14-22)23-15-16-27(32-19(2)3)24(17-23)18-29/h5,7,9,11-17,19H,4,6,8,10H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388472
PNG
(CHEMBL2059515)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1noc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420128
PNG
(CHEMBL2059523)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cnn(c1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H27N3O3/c1-4-22-18(8-6-10-25(29)30)7-5-9-23(22)20-15-27-28(16-20)21-11-12-24(31-17(2)3)19(13-21)14-26/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420137
PNG
(CHEMBL2059670)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H25F3N2O3S/c1-4-17-15(8-6-10-21(30)31)7-5-9-18(17)22-28-23(33-29-22)16-11-12-20(32-14(2)3)19(13-16)24(25,26)27/h5,7,9,11-14H,4,6,8,10H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420141
PNG
(CHEMBL2059674)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(N2CCOCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H26F3N3O3S/c1-2-18-16(6-4-8-22(32)33)5-3-7-19(18)23-29-24(35-30-23)17-9-10-21(20(15-17)25(26,27)28)31-11-13-34-14-12-31/h3,5,7,9-10,15H,2,4,6,8,11-14H2,1H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420142
PNG
(CHEMBL2059675)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(N2CCCCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H28F3N3O2S/c1-2-19-17(9-7-11-23(33)34)8-6-10-20(19)24-30-25(35-31-24)18-12-13-22(21(16-18)26(27,28)29)32-14-4-3-5-15-32/h6,8,10,12-13,16H,2-5,7,9,11,14-15H2,1H3,(H,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420146
PNG
(CHEMBL2059680)
Show SMILES CCc1c(CCCC(O)=O)nccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H26N4O2S/c1-4-19-20(10-11-26-21(19)6-5-7-22(29)30)23-27-24(31-28-23)17-9-8-16(12-15(2)3)18(13-17)14-25/h8-11,13,15H,4-7,12H2,1-3H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420115
PNG
(CHEMBL2059688)
Show SMILES CCc1c(CCN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H28F3N3O3S/c1-4-19-16(10-11-32-13-18(14-32)25(33)34)6-5-7-20(19)23-30-24(36-31-23)17-8-9-22(35-15(2)3)21(12-17)26(27,28)29/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420117
PNG
(CHEMBL2057283)
Show SMILES CCc1c(CCN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C25H28ClN3O3S/c1-4-19-16(10-11-29-13-18(14-29)25(30)31)6-5-7-20(19)23-27-24(33-28-23)17-8-9-22(21(26)12-17)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420118
PNG
(CHEMBL2057284)
Show SMILES CCc1c(CN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H28N4O2S/c1-4-22-19(13-30-14-21(15-30)26(31)32)6-5-7-23(22)24-28-25(33-29-24)18-9-8-17(10-16(2)3)20(11-18)12-27/h5-9,11,16,21H,4,10,13-15H2,1-3H3,(H,31,32)
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n/an/an/an/a 7.94n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420119
PNG
(CHEMBL2057286)
Show SMILES CCc1c(CCN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C27H30N4O2S/c1-4-23-18(10-11-31-15-22(16-31)27(32)33)6-5-7-24(23)25-29-26(34-30-25)20-9-8-19(12-17(2)3)21(13-20)14-28/h5-9,13,17,22H,4,10-12,15-16H2,1-3H3,(H,32,33)
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n/an/an/an/a 0.794n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420119
PNG
(CHEMBL2057286)
Show SMILES CCc1c(CCN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C27H30N4O2S/c1-4-23-18(10-11-31-15-22(16-31)27(32)33)6-5-7-24(23)25-29-26(34-30-25)20-9-8-19(12-17(2)3)21(13-20)14-28/h5-9,13,17,22H,4,10-12,15-16H2,1-3H3,(H,32,33)
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n/an/an/an/a 2.51E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420135
PNG
(CHEMBL2059664)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(nn1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-21-18(8-6-10-26(30)31)7-5-9-22(21)24-13-12-23(28-29-24)19-11-14-25(32-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,30,31)
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n/an/an/an/a 631n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420138
PNG
(CHEMBL2059671)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H27N3O2S/c1-4-21-17(8-6-10-23(29)30)7-5-9-22(21)24-27-25(31-28-24)19-12-11-18(13-16(2)3)20(14-19)15-26/h5,7,9,11-12,14,16H,4,6,8,10,13H2,1-3H3,(H,29,30)
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n/an/an/an/a 1.26n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420139
PNG
(CHEMBL2059672)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1cnc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N3O3S/c1-4-16-14(8-6-10-19(30)31)7-5-9-17(16)20-28-22(33-29-20)15-11-18(23(24,25)26)21(27-12-15)32-13(2)3/h5,7,9,11-13H,4,6,8,10H2,1-3H3,(H,30,31)
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n/an/an/an/a 5.01n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420140
PNG
(CHEMBL2059673)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(N2CCN(C)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H29F3N4O2S/c1-3-19-17(7-5-9-23(34)35)6-4-8-20(19)24-30-25(36-31-24)18-10-11-22(21(16-18)26(27,28)29)33-14-12-32(2)13-15-33/h4,6,8,10-11,16H,3,5,7,9,12-15H2,1-2H3,(H,34,35)
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n/an/an/an/a>3.16E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420143
PNG
(CHEMBL2059677)
Show SMILES CCc1c(CCCC(O)=O)cncc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H24F3N3O3S/c1-4-16-15(6-5-7-20(30)31)11-27-12-17(16)21-28-22(33-29-21)14-8-9-19(32-13(2)3)18(10-14)23(24,25)26/h8-13H,4-7H2,1-3H3,(H,30,31)
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n/an/an/an/a 25.1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388470
PNG
(CHEMBL2057232)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cnc(nc1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-22-18(8-6-10-25(30)31)7-5-9-23(22)21-15-28-26(29-16-21)19-11-12-24(32-17(2)3)20(13-19)14-27/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,30,31)
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n/an/an/an/a 1n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420109
PNG
(CHEMBL2059682)
Show SMILES CCc1c(CN(C)C(C)(C)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H30F3N3O3S/c1-7-18-17(14-32(6)25(4,5)24(33)34)9-8-10-19(18)22-30-23(36-31-22)16-11-12-21(35-15(2)3)20(13-16)26(27,28)29/h8-13,15H,7,14H2,1-6H3,(H,33,34)
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n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420113
PNG
(CHEMBL2059686)
Show SMILES CCc1c(CN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H26F3N3O3S/c1-4-18-16(11-31-12-17(13-31)24(32)33)6-5-7-19(18)22-29-23(35-30-22)15-8-9-21(34-14(2)3)20(10-15)25(26,27)28/h5-10,14,17H,4,11-13H2,1-3H3,(H,32,33)
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n/an/an/an/a 2.51E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420115
PNG
(CHEMBL2059688)
Show SMILES CCc1c(CCN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H28F3N3O3S/c1-4-19-16(10-11-32-13-18(14-32)25(33)34)6-5-7-20(19)23-30-24(36-31-23)17-8-9-22(35-15(2)3)21(12-17)26(27,28)29/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,33,34)
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n/an/an/an/a 0.251n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388473
PNG
(CHEMBL2059519)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(o1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O4/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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n/an/an/an/a 3.16n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388468
PNG
(CHEMBL2059527)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(cc1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C28H29NO3/c1-4-25-21(8-6-10-28(30)31)7-5-9-26(25)22-13-11-20(12-14-22)23-15-16-27(32-19(2)3)24(17-23)18-29/h5,7,9,11-17,19H,4,6,8,10H2,1-3H3,(H,30,31)
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n/an/an/an/a 1.58n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388464
PNG
(CHEMBL2057285)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C29H34N4O2S/c1-4-25-20(10-13-33-14-11-21(12-15-33)29(34)35)6-5-7-26(25)27-31-28(36-32-27)23-9-8-22(16-19(2)3)24(17-23)18-30/h5-9,17,19,21H,4,10-16H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420108
PNG
(CHEMBL2059681)
Show SMILES CCc1c(CN(C)CC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N3O3S/c1-5-17-16(12-30(4)13-21(31)32)7-6-8-18(17)22-28-23(34-29-22)15-9-10-20(33-14(2)3)19(11-15)24(25,26)27/h6-11,14H,5,12-13H2,1-4H3,(H,31,32)
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n/an/an/an/a>1.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420113
PNG
(CHEMBL2059686)
Show SMILES CCc1c(CN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H26F3N3O3S/c1-4-18-16(11-31-12-17(13-31)24(32)33)6-5-7-19(18)22-29-23(35-30-22)15-8-9-21(34-14(2)3)20(10-15)25(26,27)28/h5-10,14,17H,4,11-13H2,1-3H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420114
PNG
(CHEMBL2059687)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H32F3N3O3S/c1-4-21-18(10-13-34-14-11-19(12-15-34)27(35)36)6-5-7-22(21)25-32-26(38-33-25)20-8-9-24(37-17(2)3)23(16-20)28(29,30)31/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,35,36)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420116
PNG
(CHEMBL2059689)
Show SMILES CCc1c(CN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C24H26ClN3O3S/c1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)22-26-23(32-27-22)15-8-9-21(20(25)10-15)31-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420120
PNG
(CHEMBL2057287)
Show SMILES CCc1c(CCN2CC(O)C2)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H30N4OS/c1-4-23-18(10-11-30-15-22(31)16-30)6-5-7-24(23)25-28-26(32-29-25)20-9-8-19(12-17(2)3)21(13-20)14-27/h5-9,13,17,22,31H,4,10-12,15-16H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420125
PNG
(CHEMBL2059668)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cccc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C27H28N2O3/c1-4-22-19(9-6-13-27(30)31)8-5-10-23(22)25-12-7-11-24(29-25)20-14-15-26(32-18(2)3)21(16-20)17-28/h5,7-8,10-12,14-16,18H,4,6,9,13H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388469
PNG
(CHEMBL2059516)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420110
PNG
(CHEMBL2059683)
Show SMILES CCc1c(CCNCC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N3O3S/c1-4-17-15(10-11-28-13-21(31)32)6-5-7-18(17)22-29-23(34-30-22)16-8-9-20(33-14(2)3)19(12-16)24(25,26)27/h5-9,12,14,28H,4,10-11,13H2,1-3H3,(H,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420121
PNG
(CHEMBL2057288)
Show SMILES CCc1c(CCN2CCCCC2)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C28H34N4S/c1-4-25-21(13-16-32-14-6-5-7-15-32)9-8-10-26(25)27-30-28(33-31-27)23-12-11-22(17-20(2)3)24(18-23)19-29/h8-12,18,20H,4-7,13-17H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420109
PNG
(CHEMBL2059682)
Show SMILES CCc1c(CN(C)C(C)(C)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H30F3N3O3S/c1-7-18-17(14-32(6)25(4,5)24(33)34)9-8-10-19(18)22-30-23(36-31-22)16-11-12-21(35-15(2)3)20(13-16)26(27,28)29/h8-13,15H,7,14H2,1-6H3,(H,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420110
PNG
(CHEMBL2059683)
Show SMILES CCc1c(CCNCC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N3O3S/c1-4-17-15(10-11-28-13-21(31)32)6-5-7-18(17)22-29-23(34-30-22)16-8-9-20(33-14(2)3)19(12-16)24(25,26)27/h5-9,12,14,28H,4,10-11,13H2,1-3H3,(H,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420114
PNG
(CHEMBL2059687)
Show SMILES CCc1c(CCN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C28H32F3N3O3S/c1-4-21-18(10-13-34-14-11-19(12-15-34)27(35)36)6-5-7-22(21)25-32-26(38-33-25)20-8-9-24(37-17(2)3)23(16-20)28(29,30)31/h5-9,16-17,19H,4,10-15H2,1-3H3,(H,35,36)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420118
PNG
(CHEMBL2057284)
Show SMILES CCc1c(CN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H28N4O2S/c1-4-22-19(13-30-14-21(15-30)26(31)32)6-5-7-23(22)24-28-25(33-29-24)18-9-8-17(10-16(2)3)20(11-18)12-27/h5-9,11,16,21H,4,10,13-15H2,1-3H3,(H,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420121
PNG
(CHEMBL2057288)
Show SMILES CCc1c(CCN2CCCCC2)cccc1-c1nsc(n1)-c1ccc(CC(C)C)c(c1)C#N
Show InChI InChI=1S/C28H34N4S/c1-4-25-21(13-16-32-14-6-5-7-15-32)9-8-10-26(25)27-30-28(33-31-27)23-12-11-22(17-20(2)3)24(18-23)19-29/h8-12,18,20H,4-7,13-17H2,1-3H3
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50388466
PNG
(CHEMBL2059520)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1cnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H26N2O3S/c1-4-20-17(8-6-10-24(28)29)7-5-9-21(20)23-15-27-25(31-23)18-11-12-22(30-16(2)3)19(13-18)14-26/h5,7,9,11-13,15-16H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388469
PNG
(CHEMBL2059516)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nnc(s1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)24-27-26-23(31-24)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50388465
PNG
(CHEMBL2059517)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C24H25N3O3S/c1-4-19-16(8-6-10-22(28)29)7-5-9-20(19)23-26-24(31-27-23)17-11-12-21(30-15(2)3)18(13-17)14-25/h5,7,9,11-13,15H,4,6,8,10H2,1-3H3,(H,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420129
PNG
(CHEMBL2059524)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccn(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C25H27N3O3/c1-4-21-18(8-6-10-25(29)30)7-5-9-22(21)23-13-14-28(27-23)20-11-12-24(31-17(2)3)19(15-20)16-26/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420132
PNG
(CHEMBL2059528)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ncc(cn1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-22-18(8-6-10-25(30)31)7-5-9-23(22)26-28-15-21(16-29-26)19-11-12-24(32-17(2)3)20(13-19)14-27/h5,7,9,11-13,15-17H,4,6,8,10H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420134
PNG
(CHEMBL2059663)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccc(cn1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C27H28N2O3/c1-4-23-19(8-6-10-27(30)31)7-5-9-24(23)25-13-11-21(17-29-25)20-12-14-26(32-18(2)3)22(15-20)16-28/h5,7,9,11-15,17-18H,4,6,8,10H2,1-3H3,(H,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420108
PNG
(CHEMBL2059681)
Show SMILES CCc1c(CN(C)CC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N3O3S/c1-5-17-16(12-30(4)13-21(31)32)7-6-8-18(17)22-28-23(34-29-22)15-9-10-20(33-14(2)3)19(11-15)24(25,26)27/h6-11,14H,5,12-13H2,1-4H3,(H,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420111
PNG
(CHEMBL2059684)
Show SMILES CCc1c(CCN(C)CC(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C25H28F3N3O3S/c1-5-18-16(11-12-31(4)14-22(32)33)7-6-8-19(18)23-29-24(35-30-23)17-9-10-21(34-15(2)3)20(13-17)25(26,27)28/h6-10,13,15H,5,11-12,14H2,1-4H3,(H,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420112
PNG
(CHEMBL2059685)
Show SMILES CCc1c(CN2CCC(CC2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(c1)C(F)(F)F
Show InChI InChI=1S/C27H30F3N3O3S/c1-4-20-19(15-33-12-10-17(11-13-33)26(34)35)6-5-7-21(20)24-31-25(37-32-24)18-8-9-23(36-16(2)3)22(14-18)27(28,29)30/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,34,35)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50420116
PNG
(CHEMBL2059689)
Show SMILES CCc1c(CN2CC(C2)C(O)=O)cccc1-c1nsc(n1)-c1ccc(OC(C)C)c(Cl)c1
Show InChI InChI=1S/C24H26ClN3O3S/c1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)22-26-23(32-27-22)15-8-9-21(20(25)10-15)31-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P3 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420123
PNG
(CHEMBL2059666)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1ccnc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-21-18(8-6-10-25(30)31)7-5-9-22(21)23-13-14-28-26(29-23)19-11-12-24(32-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,30,31)
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UniChem
Article
PubMed
n/an/an/an/a>3.16E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50420124
PNG
(CHEMBL2059667)
Show SMILES CCc1c(CCCC(O)=O)cccc1-c1nccc(n1)-c1ccc(OC(C)C)c(c1)C#N
Show InChI InChI=1S/C26H27N3O3/c1-4-21-18(8-6-10-25(30)31)7-5-9-22(21)26-28-14-13-23(29-26)19-11-12-24(32-17(2)3)20(15-19)16-27/h5,7,9,11-15,17H,4,6,8,10H2,1-3H3,(H,30,31)
PDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>3.16E+3n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity against S1P1 receptor by cell based FRET assay


J Med Chem 55: 4286-96 (2012)


Article DOI: 10.1021/jm2016107
BindingDB Entry DOI: 10.7270/Q2F190SQ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%