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PubMed code 23067318

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399042
PNG
(CHEMBL2178812)
Show SMILES Cc1cc(c(C)cc1Cl)S(=O)(=O)Nc1cccc(c1)-c1cc(C)c(C(=O)N[C@@H](CCN)C(O)=O)c(C)c1 |r|
Show InChI InChI=1S/C27H30ClN3O5S/c1-15-13-24(16(2)12-22(15)28)37(35,36)31-21-7-5-6-19(14-21)20-10-17(3)25(18(4)11-20)26(32)30-23(8-9-29)27(33)34/h5-7,10-14,23,31H,8-9,29H2,1-4H3,(H,30,32)(H,33,34)/t23-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399045
PNG
(CHEMBL2178809)
Show SMILES C[C@H](NC(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C26H27ClN2O5S/c1-14-12-23(15(2)11-22(14)27)35(33,34)29-21-8-6-7-19(13-21)20-9-16(3)24(17(4)10-20)25(30)28-18(5)26(31)32/h6-13,18,29H,1-5H3,(H,28,30)(H,31,32)/t18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399044
PNG
(CHEMBL2178810)
Show SMILES C[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C27H29ClN2O5S/c1-15-13-24(16(2)12-23(15)28)36(34,35)29-22-9-7-8-20(14-22)21-10-17(3)25(18(4)11-21)26(31)30(6)19(5)27(32)33/h7-14,19,29H,1-6H3,(H,32,33)/t19-/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399043
PNG
(CHEMBL2178811)
Show SMILES CN(C)C[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C29H34ClN3O5S/c1-17-14-26(18(2)13-24(17)30)39(37,38)31-23-10-8-9-21(15-23)22-11-19(3)27(20(4)12-22)28(34)33(7)25(29(35)36)16-32(5)6/h8-15,25,31H,16H2,1-7H3,(H,35,36)/t25-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399041
PNG
(CHEMBL2178813)
Show SMILES CN(C)CC[C@H](NC(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C29H34ClN3O5S/c1-17-15-26(18(2)14-24(17)30)39(37,38)32-23-9-7-8-21(16-23)22-12-19(3)27(20(4)13-22)28(34)31-25(29(35)36)10-11-33(5)6/h7-9,12-16,25,32H,10-11H2,1-6H3,(H,31,34)(H,35,36)/t25-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399040
PNG
(CHEMBL2178815)
Show SMILES CN(C)CC[C@@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m1/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P3R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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n/an/a 978n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P5R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P2R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P4R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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n/an/an/a 0.670n/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Competitive binding affinity to human S1P1R receptor expressed in CHO cell membranes by Schild plot analysis


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Agonist activity at human S1P4R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(Homo sapiens (Human))
BDBM50399039
PNG
(CHEMBL2178814)
Show SMILES CN(C)CC[C@H](N(C)C(=O)c1c(C)cc(cc1C)-c1cccc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)c1)C(O)=O |r|
Show InChI InChI=1S/C30H36ClN3O5S/c1-18-16-27(19(2)15-25(18)31)40(38,39)32-24-10-8-9-22(17-24)23-13-20(3)28(21(4)14-23)29(35)34(7)26(30(36)37)11-12-33(5)6/h8-10,13-17,26,32H,11-12H2,1-7H3,(H,36,37)/t26-/m0/s1
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Novartis Pharma AG

Curated by ChEMBL


Assay Description
Agonist activity at human S1P2R receptor expressed in CHO cell membranes by [35S]GTPgamma binding assay


J Med Chem 55: 9722-34 (2012)


Article DOI: 10.1021/jm3009508
BindingDB Entry DOI: 10.7270/Q2K938PD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%