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PubMed code 24900286

Compile data set for download or QSAR
Found 65 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))
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/a 0.280n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22209
PNG
(1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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n/an/a 0.600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
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/a 6.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22203
PNG
(1,2,4-oxadiazole based compound, 13 | 1-({4-[3-(4-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(n1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-16(9-11-19)20-24-21(29-25-20)17-6-4-15(5-7-17)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
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n/an/a 8.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM22201
PNG
(1,3,4-oxadiazole based compound, 9 | 1-({4-[5-(4-t...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(o1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
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n/an/a>10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a>10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM22203
PNG
(1,2,4-oxadiazole based compound, 13 | 1-({4-[3-(4-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(n1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-16(9-11-19)20-24-21(29-25-20)17-6-4-15(5-7-17)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
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n/an/a>10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM22209
PNG
(1,2,4-oxadiazole based compound, 26 | 1-[(4-{5-[4-...)
Show SMILES CC(C)Cc1ccc(cc1)-c1nc(no1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158345
PNG
(5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-3-(3...)
Show SMILES FC(F)(F)c1sc(cc1-c1ccccc1)-c1nc(no1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22201
PNG
(1,3,4-oxadiazole based compound, 9 | 1-({4-[5-(4-t...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(o1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25N3O3/c1-23(2,3)19-10-8-17(9-11-19)21-25-24-20(29-21)16-6-4-15(5-7-16)12-26-13-18(14-26)22(27)28/h4-11,18H,12-14H2,1-3H3,(H,27,28)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50335462
PNG
(1-(4-(5-benzylbenzofuran-2-yl)-3-fluorobenzyl)azet...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
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n/an/a 1.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch-clamp method


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335448
PNG
(1-(4-(5-benzylbenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(Cc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C26H23NO3/c28-26(29)23-16-27(17-23)15-19-6-9-21(10-7-19)25-14-22-13-20(8-11-24(22)30-25)12-18-4-2-1-3-5-18/h1-11,13-14,23H,12,15-17H2,(H,28,29)
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n/an/an/an/a 440n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335461
PNG
(1-(4-(5-benzylbenzofuran-2-yl)-2-fluorobenzyl)azet...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2F)-c2cc3cc(Cc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(7-8-20(23)14-28-15-22(16-28)26(29)30)25-13-21-11-18(6-9-24(21)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,22H,10,14-16H2,(H,29,30)
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TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335462
PNG
(1-(4-(5-benzylbenzofuran-2-yl)-3-fluorobenzyl)azet...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
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TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335451
PNG
(1-(4-(5-phenethylbenzofuran-2-yl)benzyl)azetidine-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(CCc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C27H25NO3/c29-27(30)24-17-28(18-24)16-21-8-11-22(12-9-21)26-15-23-14-20(10-13-25(23)31-26)7-6-19-4-2-1-3-5-19/h1-5,8-15,24H,6-7,16-18H2,(H,29,30)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335448
PNG
(1-(4-(5-benzylbenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(Cc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C26H23NO3/c28-26(29)23-16-27(17-23)15-19-6-9-21(10-7-19)25-14-22-13-20(8-11-24(22)30-25)12-18-4-2-1-3-5-18/h1-11,13-14,23H,12,15-17H2,(H,28,29)
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n/an/an/an/a 2.07E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335449
PNG
(1-(4-(5-cyclohexylbenzofuran-2-yl)benzyl)azetidine...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)C2CCCCC2)C1
Show InChI InChI=1S/C25H27NO3/c27-25(28)22-15-26(16-22)14-17-6-8-19(9-7-17)24-13-21-12-20(10-11-23(21)29-24)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,27,28)
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TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335450
PNG
(1-(4-(5-isobutylbenzofuran-2-yl)benzyl)azetidine-3...)
Show SMILES CC(C)Cc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO3/c1-15(2)9-17-5-8-21-19(10-17)11-22(27-21)18-6-3-16(4-7-18)12-24-13-20(14-24)23(25)26/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,25,26)
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n/an/an/an/a 150n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335454
PNG
(1-(4-(5-(piperidin-1-yl)benzofuran-2-yl)benzyl)aze...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)N2CCCCC2)C1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)20-15-25(16-20)14-17-4-6-18(7-5-17)23-13-19-12-21(8-9-22(19)29-23)26-10-2-1-3-11-26/h4-9,12-13,20H,1-3,10-11,14-16H2,(H,27,28)
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TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335461
PNG
(1-(4-(5-benzylbenzofuran-2-yl)-2-fluorobenzyl)azet...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2F)-c2cc3cc(Cc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(7-8-20(23)14-28-15-22(16-28)26(29)30)25-13-21-11-18(6-9-24(21)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,22H,10,14-16H2,(H,29,30)
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n/an/an/an/a 253n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335466
PNG
(1-(4-(5-butoxybenzofuran-2-yl)-3-chlorobenzyl)azet...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1Cl
Show InChI InChI=1S/C23H24ClNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27)
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n/an/an/an/a 1.03E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335446
PNG
(1-(4-(5-butylbenzofuran-2-yl)benzyl)azetidine-3-ca...)
Show SMILES CCCCc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO3/c1-2-3-4-16-7-10-21-19(11-16)12-22(27-21)18-8-5-17(6-9-18)13-24-14-20(15-24)23(25)26/h5-12,20H,2-4,13-15H2,1H3,(H,25,26)
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n/an/an/an/a 350n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335447
PNG
(1-(4-(5-butoxybenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO4/c1-2-3-10-27-20-8-9-21-18(11-20)12-22(28-21)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26)
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n/an/an/an/a 520n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335450
PNG
(1-(4-(5-isobutylbenzofuran-2-yl)benzyl)azetidine-3...)
Show SMILES CC(C)Cc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO3/c1-15(2)9-17-5-8-21-19(10-17)11-22(27-21)18-6-3-16(4-7-18)12-24-13-20(14-24)23(25)26/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,25,26)
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n/an/an/an/a 380n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335453
PNG
(1-(4-(5-phenoxybenzofuran-2-yl)benzyl)azetidine-3-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(Oc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C25H21NO4/c27-25(28)20-15-26(16-20)14-17-6-8-18(9-7-17)24-13-19-12-22(10-11-23(19)30-24)29-21-4-2-1-3-5-21/h1-13,20H,14-16H2,(H,27,28)
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n/an/an/an/a 510n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335449
PNG
(1-(4-(5-cyclohexylbenzofuran-2-yl)benzyl)azetidine...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)C2CCCCC2)C1
Show InChI InChI=1S/C25H27NO3/c27-25(28)22-15-26(16-22)14-17-6-8-19(9-7-17)24-13-21-12-20(10-11-23(21)29-24)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,27,28)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335452
PNG
(1-(4-(5-(pyridin-3-yl)benzofuran-2-yl)benzyl)azeti...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)-c2cccnc2)C1
Show InChI InChI=1S/C24H20N2O3/c27-24(28)21-14-26(15-21)13-16-3-5-17(6-4-16)23-11-20-10-18(7-8-22(20)29-23)19-2-1-9-25-12-19/h1-12,21H,13-15H2,(H,27,28)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335451
PNG
(1-(4-(5-phenethylbenzofuran-2-yl)benzyl)azetidine-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(CCc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C27H25NO3/c29-27(30)24-17-28(18-24)16-21-8-11-22(12-9-21)26-15-23-14-20(10-13-25(23)31-26)7-6-19-4-2-1-3-5-19/h1-5,8-15,24H,6-7,16-18H2,(H,29,30)
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n/an/an/an/a 354n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335455
PNG
(1-(4-(6-butoxybenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES CCCCOc1ccc2cc(oc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO4/c1-2-3-10-27-20-9-8-18-11-21(28-22(18)12-20)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26)
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n/an/an/an/a 2.29E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335460
PNG
(1-((6-(5-cyclohexylbenzofuran-2-yl)pyridin-3-yl)me...)
Show SMILES OC(=O)C1CN(Cc2ccc(nc2)-c2cc3cc(ccc3o2)C2CCCCC2)C1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)20-14-26(15-20)13-16-6-8-21(25-12-16)23-11-19-10-18(7-9-22(19)29-23)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,27,28)
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n/an/an/an/a 424n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335460
PNG
(1-((6-(5-cyclohexylbenzofuran-2-yl)pyridin-3-yl)me...)
Show SMILES OC(=O)C1CN(Cc2ccc(nc2)-c2cc3cc(ccc3o2)C2CCCCC2)C1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)20-14-26(15-20)13-16-6-8-21(25-12-16)23-11-19-10-18(7-9-22(19)29-23)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,27,28)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335460
PNG
(1-((6-(5-cyclohexylbenzofuran-2-yl)pyridin-3-yl)me...)
Show SMILES OC(=O)C1CN(Cc2ccc(nc2)-c2cc3cc(ccc3o2)C2CCCCC2)C1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)20-14-26(15-20)13-16-6-8-21(25-12-16)23-11-19-10-18(7-9-22(19)29-23)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,27,28)
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n/an/an/an/a 720n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335463
PNG
(1-(4-(5-cyclohexylbenzofuran-2-yl)-3-fluorobenzyl)...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(ccc4o3)C3CCCCC3)c(F)c2)C1
Show InChI InChI=1S/C25H26FNO3/c26-22-10-16(13-27-14-20(15-27)25(28)29)6-8-21(22)24-12-19-11-18(7-9-23(19)30-24)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,28,29)
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n/an/an/an/a 160n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335446
PNG
(1-(4-(5-butylbenzofuran-2-yl)benzyl)azetidine-3-ca...)
Show SMILES CCCCc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO3/c1-2-3-4-16-7-10-21-19(11-16)12-22(27-21)18-8-5-17(6-9-18)13-24-14-20(15-24)23(25)26/h5-12,20H,2-4,13-15H2,1H3,(H,25,26)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335450
PNG
(1-(4-(5-isobutylbenzofuran-2-yl)benzyl)azetidine-3...)
Show SMILES CC(C)Cc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO3/c1-15(2)9-17-5-8-21-19(10-17)11-22(27-21)18-6-3-16(4-7-18)12-24-13-20(14-24)23(25)26/h3-8,10-11,15,20H,9,12-14H2,1-2H3,(H,25,26)
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n/an/an/an/a 1.90E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335453
PNG
(1-(4-(5-phenoxybenzofuran-2-yl)benzyl)azetidine-3-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(Oc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C25H21NO4/c27-25(28)20-15-26(16-20)14-17-6-8-18(9-7-17)24-13-19-12-22(10-11-23(19)30-24)29-21-4-2-1-3-5-21/h1-13,20H,14-16H2,(H,27,28)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335454
PNG
(1-(4-(5-(piperidin-1-yl)benzofuran-2-yl)benzyl)aze...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)N2CCCCC2)C1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)20-15-25(16-20)14-17-4-6-18(7-5-17)23-13-19-12-21(8-9-22(19)29-23)26-10-2-1-3-11-26/h4-9,12-13,20H,1-3,10-11,14-16H2,(H,27,28)
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n/an/an/an/a 1.44E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335458
PNG
(1-(4-(5-butoxybenzofuran-2-yl)-3-fluorobenzyl)azet...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1F
Show InChI InChI=1S/C23H24FNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27)
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n/an/an/an/a 520n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335452
PNG
(1-(4-(5-(pyridin-3-yl)benzofuran-2-yl)benzyl)azeti...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)-c2cccnc2)C1
Show InChI InChI=1S/C24H20N2O3/c27-24(28)21-14-26(15-21)13-16-3-5-17(6-4-16)23-11-20-10-18(7-8-22(20)29-23)19-2-1-9-25-12-19/h1-12,21H,13-15H2,(H,27,28)
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n/an/an/an/a 5.03E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335466
PNG
(1-(4-(5-butoxybenzofuran-2-yl)-3-chlorobenzyl)azet...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1Cl
Show InChI InChI=1S/C23H24ClNO4/c1-2-3-8-28-18-5-7-21-16(10-18)11-22(29-21)19-6-4-15(9-20(19)24)12-25-13-17(14-25)23(26)27/h4-7,9-11,17H,2-3,8,12-14H2,1H3,(H,26,27)
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n/an/an/an/a 158n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335454
PNG
(1-(4-(5-(piperidin-1-yl)benzofuran-2-yl)benzyl)aze...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)N2CCCCC2)C1
Show InChI InChI=1S/C24H26N2O3/c27-24(28)20-15-25(16-20)14-17-4-6-18(7-5-17)23-13-19-12-21(8-9-22(19)29-23)26-10-2-1-3-11-26/h4-9,12-13,20H,1-3,10-11,14-16H2,(H,27,28)
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n/an/an/an/a 1.50E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335456
PNG
(1-((2-(5-butoxybenzofuran-2-yl)thiazol-5-yl)methyl...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ncc(CN2CC(C2)C(O)=O)s1
Show InChI InChI=1S/C20H22N2O4S/c1-2-3-6-25-15-4-5-17-13(7-15)8-18(26-17)19-21-9-16(27-19)12-22-10-14(11-22)20(23)24/h4-5,7-9,14H,2-3,6,10-12H2,1H3,(H,23,24)
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n/an/an/an/a 3.20E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335459
PNG
(1-(4-(5-butoxybenzofuran-2-yl)-3-methoxybenzyl)aze...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1OC
Show InChI InChI=1S/C24H27NO5/c1-3-4-9-29-19-6-8-21-17(11-19)12-23(30-21)20-7-5-16(10-22(20)28-2)13-25-14-18(15-25)24(26)27/h5-8,10-12,18H,3-4,9,13-15H2,1-2H3,(H,26,27)
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n/an/an/an/a 420n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335448
PNG
(1-(4-(5-benzylbenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(Cc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C26H23NO3/c28-26(29)23-16-27(17-23)15-19-6-9-21(10-7-19)25-14-22-13-20(8-11-24(22)30-25)12-18-4-2-1-3-5-18/h1-11,13-14,23H,12,15-17H2,(H,28,29)
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n/an/an/an/a>4.30E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335446
PNG
(1-(4-(5-butylbenzofuran-2-yl)benzyl)azetidine-3-ca...)
Show SMILES CCCCc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO3/c1-2-3-4-16-7-10-21-19(11-16)12-22(27-21)18-8-5-17(6-9-18)13-24-14-20(15-24)23(25)26/h5-12,20H,2-4,13-15H2,1H3,(H,25,26)
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n/an/an/an/a 2.48E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335457
PNG
(1-((5-(5-butoxybenzofuran-2-yl)thiophen-2-yl)methy...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)s1
Show InChI InChI=1S/C21H23NO4S/c1-2-3-8-25-16-4-6-18-14(9-16)10-19(26-18)20-7-5-17(27-20)13-22-11-15(12-22)21(23)24/h4-7,9-10,15H,2-3,8,11-13H2,1H3,(H,23,24)
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n/an/an/an/a 1.60E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335455
PNG
(1-(4-(6-butoxybenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES CCCCOc1ccc2cc(oc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO4/c1-2-3-10-27-20-9-8-18-11-21(28-22(18)12-20)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26)
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n/an/an/an/a 2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335456
PNG
(1-((2-(5-butoxybenzofuran-2-yl)thiazol-5-yl)methyl...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ncc(CN2CC(C2)C(O)=O)s1
Show InChI InChI=1S/C20H22N2O4S/c1-2-3-6-25-15-4-5-17-13(7-15)8-18(26-17)19-21-9-16(27-19)12-22-10-14(11-22)20(23)24/h4-5,7-9,14H,2-3,6,10-12H2,1H3,(H,23,24)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335459
PNG
(1-(4-(5-butoxybenzofuran-2-yl)-3-methoxybenzyl)aze...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1OC
Show InChI InChI=1S/C24H27NO5/c1-3-4-9-29-19-6-8-21-17(11-19)12-23(30-21)20-7-5-16(10-22(20)28-2)13-25-14-18(15-25)24(26)27/h5-8,10-12,18H,3-4,9,13-15H2,1-2H3,(H,26,27)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335463
PNG
(1-(4-(5-cyclohexylbenzofuran-2-yl)-3-fluorobenzyl)...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(ccc4o3)C3CCCCC3)c(F)c2)C1
Show InChI InChI=1S/C25H26FNO3/c26-22-10-16(13-27-14-20(15-27)25(28)29)6-8-21(22)24-12-19-11-18(7-9-23(19)30-24)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,28,29)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335465
PNG
(1-(4-(5-(cyclopropylmethoxy)benzofuran-2-yl)-3-flu...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C23H22FNO4/c24-20-7-15(10-25-11-17(12-25)23(26)27)3-5-19(20)22-9-16-8-18(4-6-21(16)29-22)28-13-14-1-2-14/h3-9,14,17H,1-2,10-13H2,(H,26,27)
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n/an/an/an/a 4.80E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335456
PNG
(1-((2-(5-butoxybenzofuran-2-yl)thiazol-5-yl)methyl...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ncc(CN2CC(C2)C(O)=O)s1
Show InChI InChI=1S/C20H22N2O4S/c1-2-3-6-25-15-4-5-17-13(7-15)8-18(26-17)19-21-9-16(27-19)12-22-10-14(11-22)20(23)24/h4-5,7-9,14H,2-3,6,10-12H2,1H3,(H,23,24)
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n/an/an/an/a>1.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335459
PNG
(1-(4-(5-butoxybenzofuran-2-yl)-3-methoxybenzyl)aze...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1OC
Show InChI InChI=1S/C24H27NO5/c1-3-4-9-29-19-6-8-21-17(11-19)12-23(30-21)20-7-5-16(10-22(20)28-2)13-25-14-18(15-25)24(26)27/h5-8,10-12,18H,3-4,9,13-15H2,1-2H3,(H,26,27)
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n/an/an/an/a 653n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335463
PNG
(1-(4-(5-cyclohexylbenzofuran-2-yl)-3-fluorobenzyl)...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(ccc4o3)C3CCCCC3)c(F)c2)C1
Show InChI InChI=1S/C25H26FNO3/c26-22-10-16(13-27-14-20(15-27)25(28)29)6-8-21(22)24-12-19-11-18(7-9-23(19)30-24)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,28,29)
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n/an/an/an/a 48n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335464
PNG
(1-(4-(5-(cyclopentylmethoxy)benzofuran-2-yl)-3-flu...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(OCC5CCCC5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C25H26FNO4/c26-22-9-17(12-27-13-19(14-27)25(28)29)5-7-21(22)24-11-18-10-20(6-8-23(18)31-24)30-15-16-3-1-2-4-16/h5-11,16,19H,1-4,12-15H2,(H,28,29)
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n/an/an/an/a 454n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335451
PNG
(1-(4-(5-phenethylbenzofuran-2-yl)benzyl)azetidine-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(CCc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C27H25NO3/c29-27(30)24-17-28(18-24)16-21-8-11-22(12-9-21)26-15-23-14-20(10-13-25(23)31-26)7-6-19-4-2-1-3-5-19/h1-5,8-15,24H,6-7,16-18H2,(H,29,30)
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n/an/an/an/a 580n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335461
PNG
(1-(4-(5-benzylbenzofuran-2-yl)-2-fluorobenzyl)azet...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2F)-c2cc3cc(Cc4ccccc4)ccc3o2)C1
Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(7-8-20(23)14-28-15-22(16-28)26(29)30)25-13-21-11-18(6-9-24(21)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,22H,10,14-16H2,(H,29,30)
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n/an/an/an/a 3.43E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335462
PNG
(1-(4-(5-benzylbenzofuran-2-yl)-3-fluorobenzyl)azet...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
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n/an/an/an/a 57n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335449
PNG
(1-(4-(5-cyclohexylbenzofuran-2-yl)benzyl)azetidine...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)C2CCCCC2)C1
Show InChI InChI=1S/C25H27NO3/c27-25(28)22-15-26(16-22)14-17-6-8-19(9-7-17)24-13-21-12-20(10-11-23(21)29-24)18-4-2-1-3-5-18/h6-13,18,22H,1-5,14-16H2,(H,27,28)
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n/an/an/an/a 600n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335452
PNG
(1-(4-(5-(pyridin-3-yl)benzofuran-2-yl)benzyl)azeti...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2cc3cc(ccc3o2)-c2cccnc2)C1
Show InChI InChI=1S/C24H20N2O3/c27-24(28)21-14-26(15-21)13-16-3-5-17(6-4-16)23-11-20-10-18(7-8-22(20)29-23)19-2-1-9-25-12-19/h1-12,21H,13-15H2,(H,27,28)
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n/an/an/an/a>1.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335455
PNG
(1-(4-(6-butoxybenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES CCCCOc1ccc2cc(oc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO4/c1-2-3-10-27-20-9-8-18-11-21(28-22(18)12-20)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26)
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n/an/an/an/a 2.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1R expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335447
PNG
(1-(4-(5-butoxybenzofuran-2-yl)benzyl)azetidine-3-c...)
Show SMILES CCCCOc1ccc2oc(cc2c1)-c1ccc(CN2CC(C2)C(O)=O)cc1
Show InChI InChI=1S/C23H25NO4/c1-2-3-10-27-20-8-9-21-18(11-20)12-22(28-21)17-6-4-16(5-7-17)13-24-14-19(15-24)23(25)26/h4-9,11-12,19H,2-3,10,13-15H2,1H3,(H,25,26)
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n/an/an/an/a>7.20E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335462
PNG
(1-(4-(5-benzylbenzofuran-2-yl)-3-fluorobenzyl)azet...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C26H22FNO3/c27-23-12-19(14-28-15-21(16-28)26(29)30)6-8-22(23)25-13-20-11-18(7-9-24(20)31-25)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,29,30)
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n/an/an/an/a 2.70E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50335464
PNG
(1-(4-(5-(cyclopentylmethoxy)benzofuran-2-yl)-3-flu...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(OCC5CCCC5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C25H26FNO4/c26-22-9-17(12-27-13-19(14-27)25(28)29)5-7-21(22)24-11-18-10-20(6-8-23(18)31-24)30-15-16-3-1-2-4-16/h5-11,16,19H,1-4,12-15H2,(H,28,29)
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n/an/an/an/a>2.50E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3R expressed in CHO cells by Ca(2+) mobilization assay


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50335465
PNG
(1-(4-(5-(cyclopropylmethoxy)benzofuran-2-yl)-3-flu...)
Show SMILES OC(=O)C1CN(Cc2ccc(-c3cc4cc(OCC5CC5)ccc4o3)c(F)c2)C1
Show InChI InChI=1S/C23H22FNO4/c24-20-7-15(10-25-11-17(12-25)23(26)27)3-5-19(20)22-9-16-8-18(4-6-21(16)29-22)28-13-14-1-2-14/h3-9,14,17H,1-2,10-13H2,(H,26,27)
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n/an/an/an/a 290n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Induction of human GFP-tagged chimeric S1P1R internalization in human U2Os cells by fluorescence microscopy


ACS Med Chem Lett 2: 97-101 (2011)


Article DOI: 10.1021/ml100227q
BindingDB Entry DOI: 10.7270/Q2WM1DP6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%