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PubMed code 26687487

Compile data set for download or QSAR
Found 69 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))		BDBM50136345
PNG
(CHEMBL3753448)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C21H24ClFN4O3/c1-11(2)4-15-6-13(5-12(3)25-15)21-26-20(27-30-21)16-7-18(23)19(8-17(16)22)29-10-14(24)9-28/h5-8,11,14,28H,4,9-10,24H2,1-3H3/t14-/m1/s1
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n/an/an/an/a 20n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136392
PNG
(CHEMBL3751872)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H]2CCC(=O)N2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-11(2)25-19-7-13(6-12(3)26-19)22-28-21(29-32-22)15-8-17(24)18(9-16(15)23)31-10-14-4-5-20(30)27-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t14-/m1/s1
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n/an/an/an/a 0.800n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136541
PNG
(CHEMBL3752590)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(OC[C@H]2COC(=O)N2)cn1 |r|
Show InChI InChI=1S/C20H22N6O4/c1-11(2)22-17-7-13(6-12(3)23-17)19-25-18(26-30-19)16-5-4-15(8-21-16)28-9-14-10-29-20(27)24-14/h4-8,11,14H,9-10H2,1-3H3,(H,22,23)(H,24,27)/t14-/m0/s1
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n/an/an/an/a 120n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O |r|
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/an/an/a 79n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50158336
PNG
(2-(4-octylphenethyl)-2-aminopropane-1,3-diol | 2-A...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136341
PNG
(CHEMBL3752990)
Show SMILES CCOc1ncc(cc1Cl)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C18H17Cl2FN4O4/c1-2-27-18-13(20)3-9(6-23-18)17-24-16(25-29-17)11-4-14(21)15(5-12(11)19)28-8-10(22)7-26/h3-6,10,26H,2,7-8,22H2,1H3/t10-/m1/s1
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n/an/an/an/a 62n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136353
PNG
(CHEMBL3753062)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H23ClFN5O2S/c1-10(2)24-18-5-12(4-11(3)25-18)19-26-27-20(30-19)14-6-16(22)17(7-15(14)21)29-9-13(23)8-28/h4-7,10,13,28H,8-9,23H2,1-3H3,(H,24,25)/t13-/m1/s1
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n/an/an/an/a 18n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136390
PNG
(CHEMBL3754018)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H]2COC(=O)N2)cc1Cl |r|
Show InChI InChI=1S/C21H21ClFN5O4/c1-10(2)24-18-5-12(4-11(3)25-18)20-27-19(28-32-20)14-6-16(23)17(7-15(14)22)30-8-13-9-31-21(29)26-13/h4-7,10,13H,8-9H2,1-3H3,(H,24,25)(H,26,29)/t13-/m0/s1
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n/an/an/an/a 0.600n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136452
PNG
(CHEMBL3752984)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H]2COCCN2C(C)=O)cc1Cl |r|
Show InChI InChI=1S/C24H27ClFN5O4/c1-13(2)27-22-8-16(7-14(3)28-22)24-29-23(30-35-24)18-9-20(26)21(10-19(18)25)34-12-17-11-33-6-5-31(17)15(4)32/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,27,28)/t17-/m1/s1
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n/an/an/an/a 4.10n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136453
PNG
(CHEMBL3752624)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H]2CNC(=O)CO2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O3S/c1-11(2)26-19-5-13(4-12(3)27-19)21-28-29-22(33-21)15-6-17(24)18(7-16(15)23)32-9-14-8-25-20(30)10-31-14/h4-7,11,14H,8-10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m1/s1
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n/an/an/an/a 550n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136475
PNG
(CHEMBL3752350)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(O[C@H]2CCC(=O)NC2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O2S/c1-11(2)26-19-7-13(6-12(3)27-19)21-28-29-22(32-21)15-8-17(24)18(9-16(15)23)31-14-4-5-20(30)25-10-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m0/s1
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n/an/an/an/a 160n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136544
PNG
(CHEMBL3754355)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@H]2COC(=O)N2)cn1 |r|
Show InChI InChI=1S/C21H24N6O4/c1-11(2)23-18-7-14(6-13(4)24-18)20-26-19(27-31-20)16-5-12(3)17(8-22-16)29-9-15-10-30-21(28)25-15/h5-8,11,15H,9-10H2,1-4H3,(H,23,24)(H,25,28)/t15-/m0/s1
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n/an/an/an/a 18n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136548
PNG
(CHEMBL3753177)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cnc(OC[C@H]2COC(=O)N2)cn1 |r|
Show InChI InChI=1S/C19H21N7O4/c1-10(2)22-15-5-12(4-11(3)23-15)18-25-17(26-30-18)14-6-21-16(7-20-14)28-8-13-9-29-19(27)24-13/h4-7,10,13H,8-9H2,1-3H3,(H,22,23)(H,24,27)/t13-/m0/s1
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n/an/an/an/a 150n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50136552
PNG
(CHEMBL3753300)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H]2CCC(=O)N2)c(C)n1 |r|
Show InChI InChI=1S/C24H29N5O3/c1-13(2)8-19-11-17(10-15(4)25-19)24-28-23(29-32-24)20-9-14(3)22(16(5)26-20)31-12-18-6-7-21(30)27-18/h9-11,13,18H,6-8,12H2,1-5H3,(H,27,30)/t18-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50136553
PNG
(CHEMBL3753479)
Show SMILES CC(C)Cc1cc(nc(C)n1)-c1nc(no1)-c1ccc(O[C@@H]2CCC(=O)NC2)c(F)c1 |r|
Show InChI InChI=1S/C22H24FN5O3/c1-12(2)8-15-10-18(26-13(3)25-15)22-27-21(28-31-22)14-4-6-19(17(23)9-14)30-16-5-7-20(29)24-11-16/h4,6,9-10,12,16H,5,7-8,11H2,1-3H3,(H,24,29)/t16-/m1/s1
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n/an/an/an/a 360n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50158348
PNG
((2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihy...)
Show SMILES CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)COP(O)(O)=O |r|
Show InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
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n/an/an/an/a 2.80n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136346
PNG
(CHEMBL3754270)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C21H24ClFN4O2S/c1-11(2)4-15-6-13(5-12(3)25-15)20-26-27-21(30-20)16-7-18(23)19(8-17(16)22)29-10-14(24)9-28/h5-8,11,14,28H,4,9-10,24H2,1-3H3/t14-/m1/s1
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n/an/an/an/a 0.800n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136510
PNG
(CHEMBL3753943)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(O[C@H]2CCC(=O)NC2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-11(2)26-19-7-13(6-12(3)27-19)22-28-21(29-32-22)15-8-17(24)18(9-16(15)23)31-14-4-5-20(30)25-10-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136538
PNG
(CHEMBL3754653)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(O[C@H]2COC[C@H]2O)cc1Cl |r|
Show InChI InChI=1S/C21H22ClFN4O4/c1-10(2)24-19-5-12(4-11(3)25-19)21-26-20(27-31-21)13-6-15(23)17(7-14(13)22)30-18-9-29-8-16(18)28/h4-7,10,16,18,28H,8-9H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
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n/an/an/an/a 0.800n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136546
PNG
(CHEMBL3753881)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(OC[C@H]2COC(=O)N2)nc1 |r|
Show InChI InChI=1S/C20H22N6O4/c1-11(2)22-16-7-14(6-12(3)23-16)19-25-18(26-30-19)13-4-5-17(21-8-13)28-9-15-10-29-20(27)24-15/h4-8,11,15H,9-10H2,1-3H3,(H,22,23)(H,24,27)/t15-/m0/s1
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n/an/an/an/a 7.30n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136552
PNG
(CHEMBL3753300)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H]2CCC(=O)N2)c(C)n1 |r|
Show InChI InChI=1S/C24H29N5O3/c1-13(2)8-19-11-17(10-15(4)25-19)24-28-23(29-32-24)20-9-14(3)22(16(5)26-20)31-12-18-6-7-21(30)27-18/h9-11,13,18H,6-8,12H2,1-5H3,(H,27,30)/t18-/m0/s1
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n/an/an/an/a 11n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136553
PNG
(CHEMBL3753479)
Show SMILES CC(C)Cc1cc(nc(C)n1)-c1nc(no1)-c1ccc(O[C@@H]2CCC(=O)NC2)c(F)c1 |r|
Show InChI InChI=1S/C22H24FN5O3/c1-12(2)8-15-10-18(26-13(3)25-15)22-27-21(28-31-22)14-4-6-19(17(23)9-14)30-16-5-7-20(29)24-11-16/h4,6,9-10,12,16H,5,7-8,11H2,1-3H3,(H,24,29)/t16-/m1/s1
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n/an/an/an/a 50n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50136556
PNG
(CHEMBL3753190)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H20Cl2FN3O3S/c1-10(2)29-17-4-3-11(5-15(17)22)19-25-26-20(30-19)13-6-16(23)18(7-14(13)21)28-9-12(24)8-27/h3-7,10,12,27H,8-9,24H2,1-2H3/t12-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50136553
PNG
(CHEMBL3753479)
Show SMILES CC(C)Cc1cc(nc(C)n1)-c1nc(no1)-c1ccc(O[C@@H]2CCC(=O)NC2)c(F)c1 |r|
Show InChI InChI=1S/C22H24FN5O3/c1-12(2)8-15-10-18(26-13(3)25-15)22-27-21(28-31-22)14-4-6-19(17(23)9-14)30-16-5-7-20(29)24-11-16/h4,6,9-10,12,16H,5,7-8,11H2,1-3H3,(H,24,29)/t16-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136556
PNG
(CHEMBL3753190)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H20Cl2FN3O3S/c1-10(2)29-17-4-3-11(5-15(17)22)19-25-26-20(30-19)13-6-16(23)18(7-14(13)21)28-9-12(24)8-27/h3-7,10,12,27H,8-9,24H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 32n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136393
PNG
(CHEMBL3754698)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H]2COCCN2C(C)=O)cc1Cl |r|
Show InChI InChI=1S/C24H27ClFN5O3S/c1-13(2)27-22-8-16(7-14(3)28-22)23-29-30-24(35-23)18-9-20(26)21(10-19(18)25)34-12-17-11-33-6-5-31(17)15(4)32/h7-10,13,17H,5-6,11-12H2,1-4H3,(H,27,28)/t17-/m1/s1
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n/an/an/an/a 310n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136454
PNG
(CHEMBL3754266)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H]2CNC(=O)CO2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O4/c1-11(2)26-19-5-13(4-12(3)27-19)22-28-21(29-33-22)15-6-17(24)18(7-16(15)23)32-9-14-8-25-20(30)10-31-14/h4-7,11,14H,8-10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m1/s1
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n/an/an/an/a 14n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136455
PNG
(CHEMBL3753255)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(O[C@@H]2CCC(=O)NC2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O2S/c1-11(2)26-19-7-13(6-12(3)27-19)21-28-29-22(32-21)15-8-17(24)18(9-16(15)23)31-14-4-5-20(30)25-10-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m1/s1
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n/an/an/an/a 300n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136536
PNG
(CHEMBL3752436)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H]2OCC[C@@H]2O)cc1Cl |r|
Show InChI InChI=1S/C22H24ClFN4O4/c1-11(2)25-20-7-13(6-12(3)26-20)22-27-21(28-32-22)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1
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n/an/an/an/a 6n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50136551
PNG
(CHEMBL3753609)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(O[C@H]2CCC(=O)NC2)c(C)n1 |r|
Show InChI InChI=1S/C22H26N6O3/c1-12(2)24-19-10-15(9-13(3)25-19)22-27-21(28-31-22)17-6-7-18(14(4)26-17)30-16-5-8-20(29)23-11-16/h6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,23,29)(H,24,25)/t16-/m0/s1
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n/an/an/an/a 350n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136562
PNG
(CHEMBL3753602)
Show SMILES CC(C)Oc1ncc(cc1C#N)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H19ClFN5O4/c1-10(2)30-19-11(6-23)3-12(7-25-19)20-26-18(27-31-20)14-4-16(22)17(5-15(14)21)29-9-13(24)8-28/h3-5,7,10,13,28H,8-9,24H2,1-2H3/t13-/m1/s1
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n/an/an/an/a 0.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136388
PNG
(CHEMBL3754731)
Show SMILES CC(C)Oc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H22ClFN4O4/c1-10(2)29-18-5-12(4-11(3)24-18)20-25-19(26-30-20)14-6-16(22)17(7-15(14)21)28-9-13(23)8-27/h4-7,10,13,27H,8-9,23H2,1-3H3/t13-/m1/s1
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n/an/an/an/a 67n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136539
PNG
(CHEMBL3754163)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(OC[C@H]2COC(=O)N2)c(F)c1 |r|
Show InChI InChI=1S/C21H22FN5O4/c1-11(2)23-18-8-14(6-12(3)24-18)20-26-19(27-31-20)13-4-5-17(16(22)7-13)29-9-15-10-30-21(28)25-15/h4-8,11,15H,9-10H2,1-3H3,(H,23,24)(H,25,28)/t15-/m0/s1
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n/an/an/an/a 0.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136543
PNG
(CHEMBL3752005)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1ccc(OC[C@H]2COC(=O)N2)c(C)n1 |r|
Show InChI InChI=1S/C22H25N5O4/c1-12(2)7-16-9-15(8-13(3)23-16)21-26-20(27-31-21)18-5-6-19(14(4)24-18)29-10-17-11-30-22(28)25-17/h5-6,8-9,12,17H,7,10-11H2,1-4H3,(H,25,28)/t17-/m0/s1
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n/an/an/an/a 37n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136547
PNG
(CHEMBL3752968)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cnc(OC[C@H]2COC(=O)N2)c(C)c1 |r|
Show InChI InChI=1S/C22H25N5O4/c1-12(2)5-17-8-15(7-14(4)24-17)21-26-19(27-31-21)16-6-13(3)20(23-9-16)29-10-18-11-30-22(28)25-18/h6-9,12,18H,5,10-11H2,1-4H3,(H,25,28)/t18-/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50136554
PNG
(CHEMBL3752660)
Show SMILES CC(C)Cc1cc(nc(C)n1)-c1nc(no1)-c1cc(F)c(O[C@@H]2CCC(=O)N(C)C2)cc1Cl |r|
Show InChI InChI=1S/C23H25ClFN5O3/c1-12(2)7-14-8-19(27-13(3)26-14)23-28-22(29-33-23)16-9-18(25)20(10-17(16)24)32-15-5-6-21(31)30(4)11-15/h8-10,12,15H,5-7,11H2,1-4H3/t15-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136555
PNG
(CHEMBL3752339)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H](C)N[C@H]1C[C@H](C1)C(O)=O |r,wU:24.26,26.31,wD:21.24,(-5.07,1.38,;-4,.77,;-4,-.47,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;2.67,-1.54,;4.06,-.91,;5.09,-2.05,;4.31,-3.38,;2.81,-3.06,;6.62,-1.89,;7.61,-3.06,;9.12,-2.79,;9.65,-1.34,;8.65,-.17,;7.13,-.44,;11.16,-1.07,;11.96,-2.01,;11.68,.39,;13.2,.66,;14.02,1.92,;15.29,1.04,;14.41,-.23,;16.8,1.31,;17.22,2.47,;17.59,.37,)|
Show InChI InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21-,22+/m1/s1
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n/an/an/an/a 1.90n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136564
PNG
(CHEMBL3753275)
Show SMILES CC(C)Oc1ccc(nc1C)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H22ClFN4O4/c1-10(2)29-17-5-4-16(24-11(17)3)20-25-19(26-30-20)13-6-15(22)18(7-14(13)21)28-9-12(23)8-27/h4-7,10,12,27H,8-9,23H2,1-3H3/t12-/m1/s1
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n/an/an/an/a 49n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136511
PNG
(CHEMBL3754799)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(O[C@@H]2CNC(=O)C2)cc1Cl |r|
Show InChI InChI=1S/C21H21ClFN5O2S/c1-10(2)25-18-5-12(4-11(3)26-18)20-27-28-21(31-20)14-7-16(23)17(8-15(14)22)30-13-6-19(29)24-9-13/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,24,29)(H,25,26)/t13-/m0/s1
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n/an/an/an/a 560n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136513
PNG
(CHEMBL3754430)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H]2OCC[C@@H]2O)cc1Cl |r|
Show InChI InChI=1S/C22H24ClFN4O3S/c1-11(2)25-20-7-13(6-12(3)26-20)21-27-28-22(32-21)14-8-16(24)18(9-15(14)23)31-10-19-17(29)4-5-30-19/h6-9,11,17,19,29H,4-5,10H2,1-3H3,(H,25,26)/t17-,19+/m0/s1
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n/an/an/an/a 250n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136550
PNG
(CHEMBL3752473)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cnc(OC[C@H]2COC(=O)N2)c(C)n1 |r|
Show InChI InChI=1S/C20H23N7O4/c1-10(2)22-16-6-13(5-11(3)23-16)19-26-17(27-31-19)15-7-21-18(12(4)24-15)29-8-14-9-30-20(28)25-14/h5-7,10,14H,8-9H2,1-4H3,(H,22,23)(H,25,28)/t14-/m0/s1
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n/an/an/an/a 2.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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n/an/an/an/a 94n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50136557
PNG
(CHEMBL3754035)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H20Cl2FN3O4/c1-10(2)29-17-4-3-11(5-15(17)22)20-25-19(26-30-20)13-6-16(23)18(7-14(13)21)28-9-12(24)8-27/h3-7,10,12,27H,8-9,24H2,1-2H3/t12-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50136552
PNG
(CHEMBL3753300)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H]2CCC(=O)N2)c(C)n1 |r|
Show InChI InChI=1S/C24H29N5O3/c1-13(2)8-19-11-17(10-15(4)25-19)24-28-23(29-32-24)20-9-14(3)22(16(5)26-20)31-12-18-6-7-21(30)27-18/h9-11,13,18H,6-8,12H2,1-5H3,(H,27,30)/t18-/m0/s1
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n/an/an/an/a 340n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50158336
PNG
(2-(4-octylphenethyl)-2-aminopropane-1,3-diol | 2-A...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
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n/an/an/an/a 7.20n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136558
PNG
(CHEMBL3751895)
Show SMILES CC(C)Oc1ncc(cc1Cl)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C19H19Cl2FN4O4/c1-9(2)29-19-14(21)3-10(6-24-19)18-25-17(26-30-18)12-4-15(22)16(5-13(12)20)28-8-11(23)7-27/h3-6,9,11,27H,7-8,23H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136559
PNG
(CHEMBL3754354)
Show SMILES CC(C)Oc1ncc(cc1Cl)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C19H19Cl2FN4O3S/c1-9(2)29-17-14(21)3-10(6-24-17)18-25-26-19(30-18)12-4-15(22)16(5-13(12)20)28-8-11(23)7-27/h3-6,9,11,27H,7-8,23H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 100n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136352
PNG
(CHEMBL3753931)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H23ClFN5O3/c1-10(2)24-18-5-12(4-11(3)25-18)20-26-19(27-30-20)14-6-16(22)17(7-15(14)21)29-9-13(23)8-28/h4-7,10,13,28H,8-9,23H2,1-3H3,(H,24,25)/t13-/m1/s1
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n/an/an/an/a 4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136391
PNG
(CHEMBL3753212)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H]2CCC(=O)N2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O2S/c1-11(2)25-19-7-13(6-12(3)26-19)21-28-29-22(32-21)15-8-17(24)18(9-16(15)23)31-10-14-4-5-20(30)27-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,26)(H,27,30)/t14-/m1/s1
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n/an/an/an/a 330n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136512
PNG
(CHEMBL3752499)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(O[C@@H]2CNC(=O)C2)cc1Cl |r|
Show InChI InChI=1S/C21H21ClFN5O3/c1-10(2)25-18-5-12(4-11(3)26-18)21-27-20(28-31-21)14-7-16(23)17(8-15(14)22)30-13-6-19(29)24-9-13/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,24,29)(H,25,26)/t13-/m0/s1
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n/an/an/an/a 3.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136549
PNG
(CHEMBL3753198)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cnc(OC[C@H]2COC(=O)N2)cn1 |r|
Show InChI InChI=1S/C20H22N6O4/c1-11(2)4-14-6-13(5-12(3)23-14)19-25-18(26-30-19)16-7-22-17(8-21-16)28-9-15-10-29-20(27)24-15/h5-8,11,15H,4,9-10H2,1-3H3,(H,24,27)/t15-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136551
PNG
(CHEMBL3753609)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(O[C@H]2CCC(=O)NC2)c(C)n1 |r|
Show InChI InChI=1S/C22H26N6O3/c1-12(2)24-19-10-15(9-13(3)25-19)22-27-21(28-31-22)17-6-7-18(14(4)26-17)30-16-5-8-20(29)23-11-16/h6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,23,29)(H,24,25)/t16-/m0/s1
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n/an/an/an/a 42n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136554
PNG
(CHEMBL3752660)
Show SMILES CC(C)Cc1cc(nc(C)n1)-c1nc(no1)-c1cc(F)c(O[C@@H]2CCC(=O)N(C)C2)cc1Cl |r|
Show InChI InChI=1S/C23H25ClFN5O3/c1-12(2)7-14-8-19(27-13(3)26-14)23-28-22(29-33-23)16-9-18(25)20(10-17(16)24)32-15-5-6-21(31)30(4)11-15/h8-10,12,15H,5-7,11H2,1-4H3/t15-/m1/s1
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n/an/an/an/a 32n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50136555
PNG
(CHEMBL3752339)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(cc1)[C@@H](C)N[C@H]1C[C@H](C1)C(O)=O |r,wU:24.26,26.31,wD:21.24,(-5.07,1.38,;-4,.77,;-4,-.47,;-2.67,1.54,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;2.67,-1.54,;4.06,-.91,;5.09,-2.05,;4.31,-3.38,;2.81,-3.06,;6.62,-1.89,;7.61,-3.06,;9.12,-2.79,;9.65,-1.34,;8.65,-.17,;7.13,-.44,;11.16,-1.07,;11.96,-2.01,;11.68,.39,;13.2,.66,;14.02,1.92,;15.29,1.04,;14.41,-.23,;16.8,1.31,;17.22,2.47,;17.59,.37,)|
Show InChI InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)/t16-,21-,22+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50136551
PNG
(CHEMBL3753609)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(O[C@H]2CCC(=O)NC2)c(C)n1 |r|
Show InChI InChI=1S/C22H26N6O3/c1-12(2)24-19-10-15(9-13(3)25-19)22-27-21(28-31-22)17-6-7-18(14(4)26-17)30-16-5-8-20(29)23-11-16/h6-7,9-10,12,16H,5,8,11H2,1-4H3,(H,23,29)(H,24,25)/t16-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in EDG3-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))		BDBM50136554
PNG
(CHEMBL3752660)
Show SMILES CC(C)Cc1cc(nc(C)n1)-c1nc(no1)-c1cc(F)c(O[C@@H]2CCC(=O)N(C)C2)cc1Cl |r|
Show InChI InChI=1S/C23H25ClFN5O3/c1-12(2)7-14-8-19(27-13(3)26-14)23-28-22(29-33-23)16-9-18(25)20(10-17(16)24)32-15-5-6-21(31)30(4)11-15/h8-10,12,15H,5-7,11H2,1-4H3/t15-/m1/s1
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n/an/an/an/a 215n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor expressed in EDG8-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM23165
PNG
(CHEMBL366208 | FTY720-phosphate, (S)-2 | [(2S)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@](N)(CO)COP(O)(O)=O)cc1 |r|
Show InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
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n/an/an/an/a 0.400n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136560
PNG
(CHEMBL3753584)
Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C21H20ClFN4O4/c1-11(2)30-18-4-3-12(5-13(18)8-24)21-26-20(27-31-21)15-6-17(23)19(7-16(15)22)29-10-14(25)9-28/h3-7,11,14,28H,9-10,25H2,1-2H3/t14-/m1/s1
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n/an/an/an/a 0.100n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136566
PNG
(CHEMBL3754277)
Show SMILES CCOc1ncc(cc1Cl)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C18H17Cl2FN4O3S/c1-2-27-16-13(20)3-9(6-23-16)17-24-25-18(29-17)11-4-14(21)15(5-12(11)19)28-8-10(22)7-26/h3-6,10,26H,2,7-8,22H2,1H3/t10-/m1/s1
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n/an/an/an/a 594n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136344
PNG
(CHEMBL3752093)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H]2COC(=O)N2)cc1Cl |r|
Show InChI InChI=1S/C21H21ClFN5O3S/c1-10(2)24-18-5-12(4-11(3)25-18)19-27-28-20(32-19)14-6-16(23)17(7-15(14)22)30-8-13-9-31-21(29)26-13/h4-7,10,13H,8-9H2,1-3H3,(H,24,25)(H,26,29)/t13-/m0/s1
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n/an/an/an/a 86n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136456
PNG
(CHEMBL3753209)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1cc(F)c(O[C@@H]2CCC(=O)NC2)cc1Cl |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-11(2)26-19-7-13(6-12(3)27-19)22-28-21(29-32-22)15-8-17(24)18(9-16(15)23)31-14-4-5-20(30)25-10-14/h6-9,11,14H,4-5,10H2,1-3H3,(H,25,30)(H,26,27)/t14-/m1/s1
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n/an/an/an/a 0.800n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136537
PNG
(CHEMBL3754020)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(O[C@H]2COC[C@H]2O)cc1Cl |r|
Show InChI InChI=1S/C21H22ClFN4O3S/c1-10(2)24-19-5-12(4-11(3)25-19)20-26-27-21(31-20)13-6-15(23)17(7-14(13)22)30-18-9-29-8-16(18)28/h4-7,10,16,18,28H,8-9H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
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n/an/an/an/a 147n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136540
PNG
(CHEMBL3753059)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(OC[C@H]2COC(=O)N2)cc1 |r|
Show InChI InChI=1S/C21H23N5O4/c1-12(2)22-18-9-15(8-13(3)23-18)20-25-19(26-30-20)14-4-6-17(7-5-14)28-10-16-11-29-21(27)24-16/h4-9,12,16H,10-11H2,1-3H3,(H,22,23)(H,24,27)/t16-/m0/s1
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n/an/an/an/a 2.80n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136542
PNG
(CHEMBL3753282)
Show SMILES CC(C)Nc1cc(cc(C)n1)-c1nc(no1)-c1ccc(OC[C@H]2COC(=O)N2)c(C)n1 |r|
Show InChI InChI=1S/C21H24N6O4/c1-11(2)22-18-8-14(7-12(3)23-18)20-26-19(27-31-20)16-5-6-17(13(4)24-16)29-9-15-10-30-21(28)25-15/h5-8,11,15H,9-10H2,1-4H3,(H,22,23)(H,25,28)/t15-/m0/s1
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n/an/an/an/a 7.90n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136545
PNG
(CHEMBL3753596)
Show SMILES CC(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@H]2COC(=O)N2)cn1 |r|
Show InChI InChI=1S/C22H25N5O4/c1-12(2)5-16-8-15(7-14(4)24-16)21-26-20(27-31-21)18-6-13(3)19(9-23-18)29-10-17-11-30-22(28)25-17/h6-9,12,17H,5,10-11H2,1-4H3,(H,25,28)/t17-/m0/s1
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n/an/an/an/a 63n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136557
PNG
(CHEMBL3754035)
Show SMILES CC(C)Oc1ccc(cc1Cl)-c1nc(no1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H20Cl2FN3O4/c1-10(2)29-17-4-3-11(5-15(17)22)20-25-19(26-30-20)13-6-16(23)18(7-14(13)21)28-9-12(24)8-27/h3-7,10,12,27H,8-9,24H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 4.10n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136561
PNG
(CHEMBL3752137)
Show SMILES CC(C)Oc1cc(cc(C)n1)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H22ClFN4O3S/c1-10(2)29-18-5-12(4-11(3)24-18)19-25-26-20(30-19)14-6-16(22)17(7-15(14)21)28-9-13(23)8-27/h4-7,10,13,27H,8-9,23H2,1-3H3/t13-/m1/s1
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n/an/an/an/a 130n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136563
PNG
(CHEMBL3752726)
Show SMILES CC(C)Oc1ncc(cc1C#N)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H19ClFN5O3S/c1-10(2)30-18-11(6-23)3-12(7-25-18)19-26-27-20(31-19)14-4-16(22)17(5-15(14)21)29-9-13(24)8-28/h3-5,7,10,13,28H,8-9,24H2,1-2H3/t13-/m1/s1
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n/an/an/an/a 13n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50136565
PNG
(CHEMBL3753049)
Show SMILES CC(C)Oc1ccc(nc1C)-c1nnc(s1)-c1cc(F)c(OC[C@H](N)CO)cc1Cl |r|
Show InChI InChI=1S/C20H22ClFN4O3S/c1-10(2)29-17-5-4-16(24-11(17)3)20-26-25-19(30-20)13-6-15(22)18(7-14(13)21)28-9-12(23)8-27/h4-7,10,12,27H,8-9,23H2,1-3H3/t12-/m1/s1
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n/an/an/an/a 105n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in EDG1-bla U2OS cells incubated for 18 hrs prior to GenBlazer substrate addition by beta-arrestin ...

Bioorg Med Chem Lett 26: 466-71 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.090
BindingDB Entry DOI: 10.7270/Q2GX4DD4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%