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PubMed code 20149651

Compile data set for download or QSAR
Found 73 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))
BDBM50313314
PNG
(6-(cyclopropylamino)-N-(4-hydroxy-2-methylphenyl)p...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(NC2CC2)ncn1
Show InChI InChI=1S/C15H16N4O2/c1-9-6-11(20)4-5-12(9)19-15(21)13-7-14(17-8-16-13)18-10-2-3-10/h4-8,10,20H,2-3H2,1H3,(H,19,21)(H,16,17,18)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313320
PNG
(6-(cyclohexyl(methyl)amino)-N-(4-hydroxyphenyl)pyr...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C18H22N4O2/c1-22(14-5-3-2-4-6-14)17-11-16(19-12-20-17)18(24)21-13-7-9-15(23)10-8-13/h7-12,14,23H,2-6H2,1H3,(H,21,24)
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n/an/an/an/a 700n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313332
PNG
(6-(cyclohexylamino)-N-(4-methoxyphenyl)pyrimidine-...)
Show SMILES COc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C18H22N4O2/c1-24-15-9-7-14(8-10-15)22-18(23)16-11-17(20-12-19-16)21-13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H,22,23)(H,19,20,21)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313340
PNG
(6-(dipropylamino)-N-(2-methyl-4-sulfamoylphenyl)py...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C18H25N5O3S/c1-4-8-23(9-5-2)17-11-16(20-12-21-17)18(24)22-15-7-6-14(10-13(15)3)27(19,25)26/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,24)(H2,19,25,26)
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n/an/an/an/a 36n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313350
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(1H-indaz...)
Show SMILES O=C(Nc1ccc2[nH]ncc2c1)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C22H26N6O/c29-22(26-17-8-9-19-16(10-17)12-25-27-19)20-11-21(24-14-23-20)28(13-15-6-7-15)18-4-2-1-3-5-18/h8-12,14-15,18H,1-7,13H2,(H,25,27)(H,26,29)
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n/an/an/an/a 9n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313362
PNG
(2-((4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrim...)
Show SMILES CN(CC(O)=O)Cc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C25H33N5O3/c1-29(16-24(31)32)14-18-9-11-20(12-10-18)28-25(33)22-13-23(27-17-26-22)30(15-19-7-8-19)21-5-3-2-4-6-21/h9-13,17,19,21H,2-8,14-16H2,1H3,(H,28,33)(H,31,32)
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n/an/an/an/a 94n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313312
PNG
(1-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(CN2CC(C2)C(O)=O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35)
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n/an/an/an/a 3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313353
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(6-methyl...)
Show SMILES Cc1cc2[nH]ncc2cc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C23H28N6O/c1-15-9-20-17(12-26-28-20)10-19(15)27-23(30)21-11-22(25-14-24-21)29(13-16-7-8-16)18-5-3-2-4-6-18/h9-12,14,16,18H,2-8,13H2,1H3,(H,26,28)(H,27,30)
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n/an/an/an/a 3.27E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313312
PNG
(1-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(CN2CC(C2)C(O)=O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35)
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n/an/an/an/a 0.600n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313316
PNG
(6-(cyclopentylamino)-N-(4-hydroxyphenyl)pyrimidine...)
Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCC3)ncn2)cc1
Show InChI InChI=1S/C16H18N4O2/c21-13-7-5-12(6-8-13)20-16(22)14-9-15(18-10-17-14)19-11-3-1-2-4-11/h5-11,21H,1-4H2,(H,20,22)(H,17,18,19)
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n/an/an/an/a 1.67E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313318
PNG
(CHEMBL1081268 | N-(4-hydroxyphenyl)-6-(o-tolylamin...)
Show SMILES Cc1ccccc1Nc1cc(ncn1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C18H16N4O2/c1-12-4-2-3-5-15(12)22-17-10-16(19-11-20-17)18(24)21-13-6-8-14(23)9-7-13/h2-11,23H,1H3,(H,21,24)(H,19,20,22)
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n/an/an/an/a 2.10E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313321
PNG
(6-(cyclohexyl(methyl)amino)-N-(4-hydroxy-2-methylp...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(O)cc1C
Show InChI InChI=1S/C19H24N4O2/c1-13-10-15(24)8-9-16(13)22-19(25)17-11-18(21-12-20-17)23(2)14-6-4-3-5-7-14/h8-12,14,24H,3-7H2,1-2H3,(H,22,25)
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n/an/an/an/a 655n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313323
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-hydrox...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C22H28N4O2/c1-15-11-18(27)9-10-19(15)25-22(28)20-12-21(24-14-23-20)26(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17,27H,2-8,13H2,1H3,(H,25,28)
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n/an/an/an/a 25n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313329
PNG
(6-(cyclohexylamino)-N-(4-(hydroxymethyl)phenyl)pyr...)
Show SMILES OCc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C18H22N4O2/c23-11-13-6-8-15(9-7-13)22-18(24)16-10-17(20-12-19-16)21-14-4-2-1-3-5-14/h6-10,12,14,23H,1-5,11H2,(H,22,24)(H,19,20,21)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313330
PNG
(6-(cyclohexylamino)-N-(4-(2-hydroxyethyl)phenyl)py...)
Show SMILES OCCc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C19H24N4O2/c24-11-10-14-6-8-16(9-7-14)23-19(25)17-12-18(21-13-20-17)22-15-4-2-1-3-5-15/h6-9,12-13,15,24H,1-5,10-11H2,(H,23,25)(H,20,21,22)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313348
PNG
(6-(cyclohexylamino)-N-(1H-indol-5-yl)pyrimidine-4-...)
Show SMILES O=C(Nc1ccc2[nH]ccc2c1)c1cc(NC2CCCCC2)ncn1
Show InChI InChI=1S/C19H21N5O/c25-19(24-15-6-7-16-13(10-15)8-9-20-16)17-11-18(22-12-21-17)23-14-4-2-1-3-5-14/h6-12,14,20H,1-5H2,(H,24,25)(H,21,22,23)
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n/an/an/an/a 1.21E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313353
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(6-methyl...)
Show SMILES Cc1cc2[nH]ncc2cc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C23H28N6O/c1-15-9-20-17(12-26-28-20)10-19(15)27-23(30)21-11-22(25-14-24-21)29(13-16-7-8-16)18-5-3-2-4-6-18/h9-12,14,16,18H,2-8,13H2,1H3,(H,26,28)(H,27,30)
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n/an/an/an/a 6n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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n/an/an/an/a 62n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313339
PNG
(6-(cyclohexyl(propyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CCCN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C21H29N5O3S/c1-3-11-26(16-7-5-4-6-8-16)20-13-19(23-14-24-20)21(27)25-18-10-9-17(12-15(18)2)30(22,28)29/h9-10,12-14,16H,3-8,11H2,1-2H3,(H,25,27)(H2,22,28,29)
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n/an/an/an/a 2.90n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313343
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES CNS(=O)(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)c(C)c1
Show InChI InChI=1S/C23H31N5O3S/c1-16-12-19(32(30,31)24-2)10-11-20(16)27-23(29)21-13-22(26-15-25-21)28(14-17-8-9-17)18-6-4-3-5-7-18/h10-13,15,17-18,24H,3-9,14H2,1-2H3,(H,27,29)
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n/an/an/an/a 6n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313346
PNG
(6-(cyclohexylamino)-N-(1H-indazol-5-yl)pyrimidine-...)
Show SMILES O=C(Nc1ccc2[nH]ncc2c1)c1cc(NC2CCCCC2)ncn1
Show InChI InChI=1S/C18H20N6O/c25-18(23-14-6-7-15-12(8-14)10-21-24-15)16-9-17(20-11-19-16)22-13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,21,24)(H,23,25)(H,19,20,22)
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n/an/an/an/a 2.71E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313347
PNG
(6-(cyclohexyl(methyl)amino)-N-(1H-indazol-5-yl)pyr...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C19H22N6O/c1-25(15-5-3-2-4-6-15)18-10-17(20-12-21-18)19(26)23-14-7-8-16-13(9-14)11-22-24-16/h7-12,15H,2-6H2,1H3,(H,22,24)(H,23,26)
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n/an/an/an/a 418n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313351
PNG
(6-(dipropylamino)-N-(1H-indazol-5-yl)pyrimidine-4-...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C18H22N6O/c1-3-7-24(8-4-2)17-10-16(19-12-20-17)18(25)22-14-5-6-15-13(9-14)11-21-23-15/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,23)(H,22,25)
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n/an/an/an/a 7n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313352
PNG
(6-(cyclohexyl(methyl)amino)-N-(6-methyl-1H-indazol...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1cc2cn[nH]c2cc1C
Show InChI InChI=1S/C20H24N6O/c1-13-8-17-14(11-23-25-17)9-16(13)24-20(27)18-10-19(22-12-21-18)26(2)15-6-4-3-5-7-15/h8-12,15H,3-7H2,1-2H3,(H,23,25)(H,24,27)
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n/an/an/an/a 211n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313358
PNG
(3-(4-(6-((cyclopropylmethyl)(propyl)amino)pyrimidi...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C22H29N5O5S/c1-3-10-27(13-16-4-5-16)20-12-19(23-14-24-20)22(30)26-18-7-6-17(11-15(18)2)33(31,32)25-9-8-21(28)29/h6-7,11-12,14,16,25H,3-5,8-10,13H2,1-2H3,(H,26,30)(H,28,29)
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n/an/an/an/a 33n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313359
PNG
(4-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCCC(O)=O
Show InChI InChI=1S/C26H35N5O5S/c1-18-14-21(37(35,36)29-13-5-8-25(32)33)11-12-22(18)30-26(34)23-15-24(28-17-27-23)31(16-19-9-10-19)20-6-3-2-4-7-20/h11-12,14-15,17,19-20,29H,2-10,13,16H2,1H3,(H,30,34)(H,32,33)
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n/an/an/an/a 20n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313323
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-hydrox...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C22H28N4O2/c1-15-11-18(27)9-10-19(15)25-22(28)20-12-21(24-14-23-20)26(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17,27H,2-8,13H2,1H3,(H,25,28)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313325
PNG
(6-(Cyclohexylamino)-N-(4-hydroxy-2-methylphenyl)py...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
Show InChI InChI=1S/C18H22N4O2/c1-12-9-14(23)7-8-15(12)22-18(24)16-10-17(20-11-19-16)21-13-5-3-2-4-6-13/h7-11,13,23H,2-6H2,1H3,(H,22,24)(H,19,20,21)
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n/an/an/an/a 258n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313363
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES OC(=O)CCNCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32)
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n/an/an/an/a 1.09E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313334
PNG
(CHEMBL1087140 | N-(4-acetamidophenyl)-6-(cyclohexy...)
Show SMILES CC(=O)Nc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C19H23N5O2/c1-13(25)22-15-7-9-16(10-8-15)24-19(26)17-11-18(21-12-20-17)23-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,22,25)(H,24,26)(H,20,21,23)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313344
PNG
(CHEMBL1087910 | N-(4-(aminomethyl)phenyl)-6-(cyclo...)
Show SMILES NCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C22H29N5O/c23-13-16-8-10-18(11-9-16)26-22(28)20-12-21(25-15-24-20)27(14-17-6-7-17)19-4-2-1-3-5-19/h8-12,15,17,19H,1-7,13-14,23H2,(H,26,28)
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n/an/an/an/a 39n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313349
PNG
(CHEMBL1080863 | N-(1H-benzo[d][1,2,3]triazol-5-yl)...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc2nn[nH]c2c1
Show InChI InChI=1S/C18H21N7O/c1-25(13-5-3-2-4-6-13)17-10-16(19-11-20-17)18(26)21-12-7-8-14-15(9-12)23-24-22-14/h7-11,13H,2-6H2,1H3,(H,21,26)(H,22,23,24)
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n/an/an/an/a 7.30E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313311
PNG
(6-((cyclopropylmethyl)(propyl)amino)-N-(1H-indazol...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C19H22N6O/c1-2-7-25(11-13-3-4-13)18-9-17(20-12-21-18)19(26)23-15-5-6-16-14(8-15)10-22-24-16/h5-6,8-10,12-13H,2-4,7,11H2,1H3,(H,22,24)(H,23,26)
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n/an/an/an/a 13n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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n/an/an/an/a 3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313360
PNG
(4-(4-(6-((cyclopropylmethyl)(propyl)amino)pyrimidi...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(=O)(=O)NCCCC(O)=O
Show InChI InChI=1S/C23H31N5O5S/c1-3-11-28(14-17-6-7-17)21-13-20(24-15-25-21)23(31)27-19-9-8-18(12-16(19)2)34(32,33)26-10-4-5-22(29)30/h8-9,12-13,15,17,26H,3-7,10-11,14H2,1-2H3,(H,27,31)(H,29,30)
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n/an/an/an/a 238n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313361
PNG
(2-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES OC(=O)CNCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C24H31N5O3/c30-23(31)14-25-13-17-8-10-19(11-9-17)28-24(32)21-12-22(27-16-26-21)29(15-18-6-7-18)20-4-2-1-3-5-20/h8-12,16,18,20,25H,1-7,13-15H2,(H,28,32)(H,30,31)
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n/an/an/an/a 35n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313312
PNG
(1-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(CN2CC(C2)C(O)=O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35)
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n/an/an/an/a 236n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313312
PNG
(1-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(CN2CC(C2)C(O)=O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C27H35N5O3/c1-18-11-20(13-31-15-21(16-31)27(34)35)9-10-23(18)30-26(33)24-12-25(29-17-28-24)32(14-19-7-8-19)22-5-3-2-4-6-22/h9-12,17,19,21-22H,2-8,13-16H2,1H3,(H,30,33)(H,34,35)
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n/an/an/an/a 3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in human U20S cells assessed as receptor internalization by green fluorescent protein reporter gene assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313313
PNG
(6-(cyclohexylamino)-N-(4-hydroxyphenyl)pyrimidine-...)
Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C17H20N4O2/c22-14-8-6-13(7-9-14)21-17(23)15-10-16(19-11-18-15)20-12-4-2-1-3-5-12/h6-12,22H,1-5H2,(H,21,23)(H,18,19,20)
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n/an/an/an/a 1.78E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313322
PNG
(6-(cyclohexyl(ethyl)amino)-N-(4-hydroxy-2-methylph...)
Show SMILES CCN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(O)cc1C
Show InChI InChI=1S/C20H26N4O2/c1-3-24(15-7-5-4-6-8-15)19-12-18(21-13-22-19)20(26)23-17-10-9-16(25)11-14(17)2/h9-13,15,25H,3-8H2,1-2H3,(H,23,26)
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n/an/an/an/a 405n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313327
PNG
(CHEMBL1076723 | N-(2-chloro-4-hydroxyphenyl)-6-(cy...)
Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)c(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2/c18-13-8-12(23)6-7-14(13)22-17(24)15-9-16(20-10-19-15)21-11-4-2-1-3-5-11/h6-11,23H,1-5H2,(H,22,24)(H,19,20,21)
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n/an/an/an/a 390n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313328
PNG
(6-(cyclohexylamino)-N-(4-hydroxy-2-(trifluoromethy...)
Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)c(c1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N4O2/c19-18(20,21)13-8-12(26)6-7-14(13)25-17(27)15-9-16(23-10-22-15)24-11-4-2-1-3-5-11/h6-11,26H,1-5H2,(H,25,27)(H,22,23,24)
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n/an/an/an/a 382n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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n/an/an/an/a 1.60n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313324
PNG
(6-(dipropylamino)-N-(4-hydroxyphenyl)pyrimidine-4-...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)16-11-15(18-12-19-16)17(23)20-13-5-7-14(22)8-6-13/h5-8,11-12,22H,3-4,9-10H2,1-2H3,(H,20,23)
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n/an/an/an/a 2.32E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313311
PNG
(6-((cyclopropylmethyl)(propyl)amino)-N-(1H-indazol...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C19H22N6O/c1-2-7-25(11-13-3-4-13)18-9-17(20-12-21-18)19(26)23-15-5-6-16-14(8-15)10-22-24-16/h5-6,8-10,12-13H,2-4,7,11H2,1H3,(H,22,24)(H,23,26)
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n/an/an/an/a 142n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313315
PNG
(6-(tert-butylamino)-N-(4-hydroxy-2-methylphenyl)py...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(NC(C)(C)C)ncn1
Show InChI InChI=1S/C16H20N4O2/c1-10-7-11(21)5-6-12(10)19-15(22)13-8-14(18-9-17-13)20-16(2,3)4/h5-9,21H,1-4H3,(H,19,22)(H,17,18,20)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313317
PNG
(CHEMBL1081101 | N-(4-Hydroxyphenyl)-6-[(2-methylph...)
Show SMILES CN(c1ccccc1)c1cc(ncn1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C18H16N4O2/c1-22(14-5-3-2-4-6-14)17-11-16(19-12-20-17)18(24)21-13-7-9-15(23)10-8-13/h2-12,23H,1H3,(H,21,24)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313324
PNG
(6-(dipropylamino)-N-(4-hydroxyphenyl)pyrimidine-4-...)
Show SMILES CCCN(CCC)c1cc(ncn1)C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C17H22N4O2/c1-3-9-21(10-4-2)16-11-15(18-12-19-16)17(23)20-13-5-7-14(22)8-6-13/h5-8,11-12,22H,3-4,9-10H2,1-2H3,(H,20,23)
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n/an/an/an/a 375n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313326
PNG
(6-(cyclohexylamino)-N-(2-fluoro-4-hydroxyphenyl)py...)
Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)c(F)c1
Show InChI InChI=1S/C17H19FN4O2/c18-13-8-12(23)6-7-14(13)22-17(24)15-9-16(20-10-19-15)21-11-4-2-1-3-5-11/h6-11,23H,1-5H2,(H,22,24)(H,19,20,21)
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n/an/an/an/a 440n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313333
PNG
(6-(cyclohexylamino)-N-(4-(methylsulfonamido)phenyl...)
Show SMILES CS(=O)(=O)Nc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C18H23N5O3S/c1-27(25,26)23-15-9-7-14(8-10-15)22-18(24)16-11-17(20-12-19-16)21-13-5-3-2-4-6-13/h7-13,23H,2-6H2,1H3,(H,22,24)(H,19,20,21)
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n/an/an/an/a 960n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313355
PNG
(2-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C24H31N5O5S/c1-16-11-19(35(33,34)27-13-23(30)31)9-10-20(16)28-24(32)21-12-22(26-15-25-21)29(14-17-7-8-17)18-5-3-2-4-6-18/h9-12,15,17-18,27H,2-8,13-14H2,1H3,(H,28,32)(H,30,31)
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n/an/an/an/a 12n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313313
PNG
(6-(cyclohexylamino)-N-(4-hydroxyphenyl)pyrimidine-...)
Show SMILES Oc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C17H20N4O2/c22-14-8-6-13(7-9-14)21-17(23)15-10-16(19-11-18-15)20-12-4-2-1-3-5-12/h6-12,22H,1-5H2,(H,21,23)(H,18,19,20)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313338
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(2-methyl...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(N)(=O)=O
Show InChI InChI=1S/C22H29N5O3S/c1-15-11-18(31(23,29)30)9-10-19(15)26-22(28)20-12-21(25-14-24-20)27(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17H,2-8,13H2,1H3,(H,26,28)(H2,23,29,30)
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n/an/an/an/a 96n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313311
PNG
(6-((cyclopropylmethyl)(propyl)amino)-N-(1H-indazol...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C19H22N6O/c1-2-7-25(11-13-3-4-13)18-9-17(20-12-21-18)19(26)23-15-5-6-16-14(8-15)10-22-24-16/h5-6,8-10,12-13H,2-4,7,11H2,1H3,(H,22,24)(H,23,26)
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n/an/an/an/a 12n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in human U20S cells assessed as receptor internalization by green fluorescent protein reporter gene assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313325
PNG
(6-(Cyclohexylamino)-N-(4-hydroxy-2-methylphenyl)py...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
Show InChI InChI=1S/C18H22N4O2/c1-12-9-14(23)7-8-15(12)22-18(24)16-10-17(20-11-19-16)21-13-5-3-2-4-6-13/h7-11,13,23H,2-6H2,1H3,(H,22,24)(H,19,20,21)
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n/an/an/an/a 1.16E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313335
PNG
(6-(cyclohexylamino)-N-(4-sulfamoylphenyl)pyrimidin...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)cc1
Show InChI InChI=1S/C17H21N5O3S/c18-26(24,25)14-8-6-13(7-9-14)22-17(23)15-10-16(20-11-19-15)21-12-4-2-1-3-5-12/h6-12H,1-5H2,(H,22,23)(H2,18,24,25)(H,19,20,21)
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n/an/an/an/a 1.99E+3n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313345
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-((dime...)
Show SMILES CN(C)Cc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C24H33N5O/c1-28(2)15-18-10-12-20(13-11-18)27-24(30)22-14-23(26-17-25-22)29(16-19-8-9-19)21-6-4-3-5-7-21/h10-14,17,19,21H,3-9,15-16H2,1-2H3,(H,27,30)
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n/an/an/an/a 104n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313323
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-hydrox...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1
Show InChI InChI=1S/C22H28N4O2/c1-15-11-18(27)9-10-19(15)25-22(28)20-12-21(24-14-23-20)26(13-16-7-8-16)17-5-3-2-4-6-17/h9-12,14,16-17,27H,2-8,13H2,1H3,(H,25,28)
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n/an/an/an/a 191n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313325
PNG
(6-(Cyclohexylamino)-N-(4-hydroxy-2-methylphenyl)py...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
Show InChI InChI=1S/C18H22N4O2/c1-12-9-14(23)7-8-15(12)22-18(24)16-10-17(20-11-19-16)21-13-5-3-2-4-6-13/h7-11,13,23H,2-6H2,1H3,(H,22,24)(H,19,20,21)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313336
PNG
(6-(cyclohexylamino)-N-(2-methyl-4-sulfamoylphenyl)...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(NC2CCCCC2)ncn1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N5O3S/c1-12-9-14(27(19,25)26)7-8-15(12)23-18(24)16-10-17(21-11-20-16)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,23,24)(H2,19,25,26)(H,20,21,22)
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n/an/an/an/a>3.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50313311
PNG
(6-((cyclopropylmethyl)(propyl)amino)-N-(1H-indazol...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C19H22N6O/c1-2-7-25(11-13-3-4-13)18-9-17(20-12-21-18)19(26)23-15-5-6-16-14(8-15)10-22-24-16/h5-6,8-10,12-13H,2-4,7,11H2,1H3,(H,22,24)(H,23,26)
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n/an/an/an/a 416n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313357
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(ncn1)N(CC1CC1)C1CCCCC1)S(=O)(=O)NCCC(O)=O
Show InChI InChI=1S/C25H33N5O5S/c1-17-13-20(36(34,35)28-12-11-24(31)32)9-10-21(17)29-25(33)22-14-23(27-16-26-22)30(15-18-7-8-18)19-5-3-2-4-6-19/h9-10,13-14,16,18-19,28H,2-8,11-12,15H2,1H3,(H,29,33)(H,31,32)
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n/an/an/an/a 114n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50313363
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES OC(=O)CCNCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32)
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n/an/an/an/a 6.30n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313319
PNG
(6-(cycloheptylamino)-N-(4-hydroxy-2-methylphenyl)p...)
Show SMILES Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCCC2)ncn1
Show InChI InChI=1S/C19H24N4O2/c1-13-10-15(24)8-9-16(13)23-19(25)17-11-18(21-12-20-17)22-14-6-4-2-3-5-7-14/h8-12,14,24H,2-7H2,1H3,(H,23,25)(H,20,21,22)
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n/an/an/an/a 973n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313331
PNG
(6-(cyclohexylamino)-N-(2,4-difluorophenyl)pyrimidi...)
Show SMILES Fc1ccc(NC(=O)c2cc(NC3CCCCC3)ncn2)c(F)c1
Show InChI InChI=1S/C17H18F2N4O/c18-11-6-7-14(13(19)8-11)23-17(24)15-9-16(21-10-20-15)22-12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,23,24)(H,20,21,22)
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n/an/an/an/a>2.00E+4n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313336
PNG
(6-(cyclohexylamino)-N-(2-methyl-4-sulfamoylphenyl)...)
Show SMILES Cc1cc(ccc1NC(=O)c1cc(NC2CCCCC2)ncn1)S(N)(=O)=O
Show InChI InChI=1S/C18H23N5O3S/c1-12-9-14(27(19,25)26)7-8-15(12)23-18(24)16-10-17(21-11-20-16)22-13-5-3-2-4-6-13/h7-11,13H,2-6H2,1H3,(H,23,24)(H2,19,25,26)(H,20,21,22)
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n/an/an/an/a 440n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313337
PNG
(6-(cyclohexyl(methyl)amino)-N-(2-methyl-4-sulfamoy...)
Show SMILES CN(C1CCCCC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C19H25N5O3S/c1-13-10-15(28(20,26)27)8-9-16(13)23-19(25)17-11-18(22-12-21-17)24(2)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,23,25)(H2,20,26,27)
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n/an/an/an/a 65n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313341
PNG
(6-(cyclohexyl(cyclopropylmethyl)amino)-N-(4-(methy...)
Show SMILES CS(=O)(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C22H28N4O3S/c1-30(28,29)19-11-9-17(10-12-19)25-22(27)20-13-21(24-15-23-20)26(14-16-7-8-16)18-5-3-2-4-6-18/h9-13,15-16,18H,2-8,14H2,1H3,(H,25,27)
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n/an/an/an/a 193n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313342
PNG
(CHEMBL1087785 | N-(4-carbamoylphenyl)-6-(cyclohexy...)
Show SMILES NC(=O)c1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C22H27N5O2/c23-21(28)16-8-10-17(11-9-16)26-22(29)19-12-20(25-14-24-19)27(13-15-6-7-15)18-4-2-1-3-5-18/h8-12,14-15,18H,1-7,13H2,(H2,23,28)(H,26,29)
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n/an/an/an/a 73n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313354
PNG
(6-((cyclopropylmethyl)(propyl)amino)-N-(6-methyl-1...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1cc2cn[nH]c2cc1C
Show InChI InChI=1S/C20H24N6O/c1-3-6-26(11-14-4-5-14)19-9-18(21-12-22-19)20(27)24-16-8-15-10-23-25-17(15)7-13(16)2/h7-10,12,14H,3-6,11H2,1-2H3,(H,23,25)(H,24,27)
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n/an/an/an/a 12n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313356
PNG
(2-(4-(6-((cyclopropylmethyl)(propyl)amino)pyrimidi...)
Show SMILES CCCN(CC1CC1)c1cc(ncn1)C(=O)Nc1ccc(cc1C)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C21H27N5O5S/c1-3-8-26(12-15-4-5-15)19-10-18(22-13-23-19)21(29)25-17-7-6-16(9-14(17)2)32(30,31)24-11-20(27)28/h6-7,9-10,13,15,24H,3-5,8,11-12H2,1-2H3,(H,25,29)(H,27,28)
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n/an/an/an/a 208n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50313363
PNG
(3-(4-(6-(cyclohexyl(cyclopropylmethyl)amino)pyrimi...)
Show SMILES OC(=O)CCNCc1ccc(NC(=O)c2cc(ncn2)N(CC2CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C25H33N5O3/c31-24(32)12-13-26-15-18-8-10-20(11-9-18)29-25(33)22-14-23(28-17-27-22)30(16-19-6-7-19)21-4-2-1-3-5-21/h8-11,14,17,19,21,26H,1-7,12-13,15-16H2,(H,29,33)(H,31,32)
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n/an/an/an/a 19n/an/an/an/a



Merck Serono SA

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay


Bioorg Med Chem Lett 20: 1516-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.102
BindingDB Entry DOI: 10.7270/Q2J38SQK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%