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PubMed code 23245510

Compile data set for download or QSAR
Found 32 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))
BDBM50424952
PNG
(CHEMBL2315814)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1 |r|
Show InChI InChI=1S/C18H28N2O4/c1-2-3-4-5-6-7-12-24-15-10-8-14(9-11-15)20-18(23)16(19)13-17(21)22/h8-11,16H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424951
PNG
(CHEMBL2315821)
Show SMILES N[C@@H](CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C26H22F3N3O3/c27-26(28,29)20-12-19(22-14-31-25(32-22)21(30)13-24(33)34)10-11-23(20)35-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14,21H,13,15,30H2,(H,31,32)(H,33,34)/t21-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424950
PNG
(CHEMBL2315818)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C19H27F3N2O4/c1-2-3-4-5-6-7-10-28-16-9-8-13(11-14(16)19(20,21)22)24-18(27)15(23)12-17(25)26/h8-9,11,15H,2-7,10,12,23H2,1H3,(H,24,27)(H,25,26)/t15-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424949
PNG
(CHEMBL2315817)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C20H30N2O4/c1-3-4-5-6-7-8-15-26-17-11-9-16(10-12-17)22-19(25)20(2,21)14-13-18(23)24/h9-14H,3-8,15,21H2,1-2H3,(H,22,25)(H,23,24)/b14-13+/t20-/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424948
PNG
(CHEMBL2315816)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-15-26-17-11-9-16(10-12-17)22-19(25)20(2,21)14-13-18(23)24/h9-12H,3-8,13-15,21H2,1-2H3,(H,22,25)(H,23,24)/t20-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424947
PNG
(CHEMBL2315820)
Show SMILES C[C@](N)(CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H24F3N3O3/c1-26(31,14-24(34)35)25-32-15-22(33-25)20-11-12-23(21(13-20)27(28,29)30)36-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,31H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
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n/an/a 82n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424946
PNG
(CHEMBL2315815)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-14-25-16-10-8-15(9-11-16)21-19(24)17(20)12-13-18(22)23/h8-11,17H,2-7,12-14,20H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424953
PNG
(CHEMBL2315819)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
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n/an/a 95n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424955
PNG
(CHEMBL2311582)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@](C)(N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C20H29F3N2O3/c1-3-4-5-6-7-8-9-14-10-11-15(12-16(14)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h10-12H,3-9,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
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n/an/a 370n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424952
PNG
(CHEMBL2315814)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1 |r|
Show InChI InChI=1S/C18H28N2O4/c1-2-3-4-5-6-7-12-24-15-10-8-14(9-11-15)20-18(23)16(19)13-17(21)22/h8-11,16H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 1.05E+3n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424954
PNG
(CHEMBL2315822)
Show SMILES OC(=O)CCc1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H21F3N2O3/c27-26(28,29)21-14-20(22-15-30-24(31-22)12-13-25(32)33)10-11-23(21)34-16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14-15H,12-13,16H2,(H,30,31)(H,32,33)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424948
PNG
(CHEMBL2315816)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C20H32N2O4/c1-3-4-5-6-7-8-15-26-17-11-9-16(10-12-17)22-19(25)20(2,21)14-13-18(23)24/h9-12H,3-8,13-15,21H2,1-2H3,(H,22,25)(H,23,24)/t20-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424947
PNG
(CHEMBL2315820)
Show SMILES C[C@](N)(CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H24F3N3O3/c1-26(31,14-24(34)35)25-32-15-22(33-25)20-11-12-23(21(13-20)27(28,29)30)36-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,31H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424950
PNG
(CHEMBL2315818)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C19H27F3N2O4/c1-2-3-4-5-6-7-10-28-16-9-8-13(11-14(16)19(20,21)22)24-18(27)15(23)12-17(25)26/h8-9,11,15H,2-7,10,12,23H2,1H3,(H,24,27)(H,25,26)/t15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424954
PNG
(CHEMBL2315822)
Show SMILES OC(=O)CCc1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C26H21F3N2O3/c27-26(28,29)21-14-20(22-15-30-24(31-22)12-13-25(32)33)10-11-23(21)34-16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-11,14-15H,12-13,16H2,(H,30,31)(H,32,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424949
PNG
(CHEMBL2315817)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C20H30N2O4/c1-3-4-5-6-7-8-15-26-17-11-9-16(10-12-17)22-19(25)20(2,21)14-13-18(23)24/h9-14H,3-8,15,21H2,1-2H3,(H,22,25)(H,23,24)/b14-13+/t20-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424946
PNG
(CHEMBL2315815)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CCC(O)=O)cc1 |r|
Show InChI InChI=1S/C19H30N2O4/c1-2-3-4-5-6-7-14-25-16-10-8-15(9-11-16)21-19(24)17(20)12-13-18(22)23/h8-11,17H,2-7,12-14,20H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424953
PNG
(CHEMBL2315819)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424951
PNG
(CHEMBL2315821)
Show SMILES N[C@@H](CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C26H22F3N3O3/c27-26(28,29)20-12-19(22-14-31-25(32-22)21(30)13-24(33)34)10-11-23(20)35-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14,21H,13,15,30H2,(H,31,32)(H,33,34)/t21-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424955
PNG
(CHEMBL2311582)
Show SMILES CCCCCCCCc1ccc(NC(=O)[C@@](C)(N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C20H29F3N2O3/c1-3-4-5-6-7-8-9-14-10-11-15(12-16(14)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h10-12H,3-9,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Displacement of [33P]S1P from human S1P3 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424953
PNG
(CHEMBL2315819)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
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n/an/an/an/a 135n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
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 5.60n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424952
PNG
(CHEMBL2315814)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1 |r|
Show InChI InChI=1S/C18H28N2O4/c1-2-3-4-5-6-7-12-24-15-10-8-14(9-11-15)20-18(23)16(19)13-17(21)22/h8-11,16H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/an/an/a 1.80E+3n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
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 2.40n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424950
PNG
(CHEMBL2315818)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C19H27F3N2O4/c1-2-3-4-5-6-7-10-28-16-9-8-13(11-14(16)19(20,21)22)24-18(27)15(23)12-17(25)26/h8-9,11,15H,2-7,10,12,23H2,1H3,(H,24,27)(H,25,26)/t15-/m0/s1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424952
PNG
(CHEMBL2315814)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1 |r|
Show InChI InChI=1S/C18H28N2O4/c1-2-3-4-5-6-7-12-24-15-10-8-14(9-11-15)20-18(23)16(19)13-17(21)22/h8-11,16H,2-7,12-13,19H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/an/an/a 164n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424950
PNG
(CHEMBL2315818)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C19H27F3N2O4/c1-2-3-4-5-6-7-10-28-16-9-8-13(11-14(16)19(20,21)22)24-18(27)15(23)12-17(25)26/h8-9,11,15H,2-7,10,12,23H2,1H3,(H,24,27)(H,25,26)/t15-/m0/s1
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n/an/an/an/a 231n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424951
PNG
(CHEMBL2315821)
Show SMILES N[C@@H](CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C26H22F3N3O3/c27-26(28,29)20-12-19(22-14-31-25(32-22)21(30)13-24(33)34)10-11-23(20)35-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14,21H,13,15,30H2,(H,31,32)(H,33,34)/t21-/m0/s1
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n/an/an/an/a 161n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424951
PNG
(CHEMBL2315821)
Show SMILES N[C@@H](CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C26H22F3N3O3/c27-26(28,29)20-12-19(22-14-31-25(32-22)21(30)13-24(33)34)10-11-23(20)35-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-12,14,21H,13,15,30H2,(H,31,32)(H,33,34)/t21-/m0/s1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424947
PNG
(CHEMBL2315820)
Show SMILES C[C@](N)(CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H24F3N3O3/c1-26(31,14-24(34)35)25-32-15-22(33-25)20-11-12-23(21(13-20)27(28,29)30)36-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,31H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50424947
PNG
(CHEMBL2315820)
Show SMILES C[C@](N)(CC(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C27H24F3N3O3/c1-26(31,14-24(34)35)25-32-15-22(33-25)20-11-12-23(21(13-20)27(28,29)30)36-16-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-13,15H,14,16,31H2,1H3,(H,32,33)(H,34,35)/t26-/m0/s1
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n/an/an/an/a 700n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50424953
PNG
(CHEMBL2315819)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(O)=O)cc1C(F)(F)F |r|
Show InChI InChI=1S/C20H29F3N2O4/c1-3-4-5-6-7-8-11-29-16-10-9-14(12-15(16)20(21,22)23)25-18(28)19(2,24)13-17(26)27/h9-10,12H,3-8,11,13,24H2,1-2H3,(H,25,28)(H,26,27)/t19-/m0/s1
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n/an/an/an/a>3.00E+3n/an/an/an/a



Praecis Pharmaceuticals Incorporated (Currently GlaxoSmithKline)

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in HEK293T cells assessed as stimulation of [35S]GTPgammaS binding


Bioorg Med Chem Lett 23: 472-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.053
BindingDB Entry DOI: 10.7270/Q2X63P82
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%