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Compile Data Set for Download or QSAR

Found 1173 hits of ic50 data for polymerid = 50004875,50006744,5970,9315   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50063895
PNG
(CHEMBL3403631)
Show SMILES CC(C)Oc1ccc(COc2ccc3n4CCOC(CC(O)=O)c4c(Cl)c3c2)cc1C#N
Show InChI InChI=1/C24H23ClN2O5/c1-14(2)32-20-6-3-15(9-16(20)12-26)13-31-17-4-5-19-18(10-17)23(25)24-21(11-22(28)29)30-8-7-27(19)24/h3-6,9-10,14,21H,7-8,11,13H2,1-2H3,(H,28,29)
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n/an/a 0.0100n/an/an/an/an/an/a



Arena Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay


Bioorg Med Chem Lett 25: 659-63 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.089
BindingDB Entry DOI: 10.7270/Q25T3N5P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50169441
PNG
(CHEMBL3806205)
Show SMILES CCCCCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1
Show InChI InChI=1/C22H36NO4P/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-27-28(24,25)26/h9-10,14,17,21H,2-8,11-13,15-16,23H2,1H3,(H2,24,25,26)/t17-,21+,22-/s2
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n/an/a 0.0100n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of 33-P-S1P from from human S1P receptor expressed in CHO cell membranes after 50 mins by scintillation counting


ACS Med Chem Lett 7: 283-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00448
BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/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)
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n/an/a 0.0140n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of 33-P-S1P from from human S1P receptor expressed in CHO cell membranes after 50 mins by scintillation counting


ACS Med Chem Lett 7: 283-8 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00448
BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127572
PNG
(US8791100, 70)
Show SMILES Cc1ccc(N[C@@H](c2ccc(Cl)c(C)c2)C(F)(F)F)cc1CN1CC(C1)C(O)=O
Show InChI InChI=1/C21H22ClF3N2O2/c1-12-3-5-17(8-15(12)9-27-10-16(11-27)20(28)29)26-19(21(23,24)25)14-4-6-18(22)13(2)7-14/h3-8,16,19,26H,9-11H2,1-2H3,(H,28,29)/t19-/s2
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US Patent
n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50248420
PNG
(CHEMBL115713)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)C[C@H](O)P(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18-19,21H,2-8,13-15,20H2,1H3,(H2,22,23,24)/t18-,19-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membranes


J Med Chem 60: 5267-5289 (2017)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127573
PNG
(US8791100, 71)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(F)c(CN2CC(C2)C(O)=O)c1)C(F)(F)F
Show InChI InChI=1/C20H19ClF4N2O2/c1-11-6-12(2-4-16(11)21)18(20(23,24)25)26-15-3-5-17(22)13(7-15)8-27-9-14(10-27)19(28)29/h2-7,14,18,26H,8-10H2,1H3,(H,28,29)/t18-/s2
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n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127560
PNG
(US8791100, 58)
Show SMILES CC[C@@H](Nc1cc(CNCCC(O)=O)c(Cl)cn1)c1ccc(Cl)c(C)c1
Show InChI InChI=1/C19H23Cl2N3O2/c1-3-17(13-4-5-15(20)12(2)8-13)24-18-9-14(16(21)11-23-18)10-22-7-6-19(25)26/h4-5,8-9,11,17,22H,3,6-7,10H2,1-2H3,(H,23,24)(H,25,26)/t17-/s2
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n/an/a 0.100n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147703
PNG
(CHEMBL115554 | CHEMBL115713 | [(1S,3R)-3-Amino-1-h...)
Show SMILES CCCCCCCCc1ccc(CC[C@@H](N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3/t18-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM130386
PNG
(US8822510, 4)
Show SMILES Cc1cc(cc(C)c1OC[C@@H](O)CO)-c1noc(CCC2(CCCCC2)c2ccc(F)cc2)n1
Show InChI InChI=1S/C27H33FN2O4/c1-18-14-20(15-19(2)25(18)33-17-23(32)16-31)26-29-24(34-30-26)10-13-27(11-4-3-5-12-27)21-6-8-22(28)9-7-21/h6-9,14-15,23,31-32H,3-5,10-13,16-17H2,1-2H3/t23-/m0/s1
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n/an/a 0.120n/an/an/an/a7.525



Bristol-Myers Squibb Co.

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x 108 cells/pellet) were suspended in buffer containing 20 mM HEPES, pH...


US Patent US8822510 (2014)


BindingDB Entry DOI: 10.7270/Q2H70DHC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50277149
PNG
((S)-2-amino-3-(3-fluoro-4-(octyloxy)phenylamino)-2...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(O)(O)=O)cc1F
Show InChI InChI=1/C18H30FN2O6P/c1-3-4-5-6-7-8-11-26-16-10-9-14(12-15(16)19)21-17(22)18(2,20)13-27-28(23,24)25/h9-10,12H,3-8,11,13,20H2,1-2H3,(H,21,22)(H2,23,24,25)/t18-/s2
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n/an/a 0.140n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor


Bioorg Med Chem Lett 19: 369-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.072
BindingDB Entry DOI: 10.7270/Q2H70FNK
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
Show InChI InChI=1/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+/s2
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23164
PNG
(CHEMBL190006 | FTY720-phosphate, (R)-2 | [(2R)-2-a...)
Show SMILES CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/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-/s2
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n/an/a 0.160n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P1 from human S1P1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 1485-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.118
BindingDB Entry DOI: 10.7270/Q2WD40QR
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50147713
PNG
(CHEMBL113344 | [3-Amino-1-hydroxy-5-(4-octyl-pheny...)
Show SMILES CCCCCCCCc1ccc(CCC(N)CC(=O)P(O)(O)O)cc1
Show InChI InChI=1/C19H34NO4P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(20)15-19(21)25(22,23)24/h9-12,18,22-25H,2-8,13-15,20H2,1H3
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148418
PNG
(CHEMBL119256 | [3-(4-Octyl-benzylamino)-propyl]-ph...)
Show SMILES CCCCCCCCc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C18H32NO3P/c1-2-3-4-5-6-7-9-17-10-12-18(13-11-17)16-19-14-8-15-23(20,21)22/h10-13,19H,2-9,14-16H2,1H3,(H2,20,21,22)
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [33P]-S1P from human S1P1 receptor expressed in CHO cell membranes


J Med Chem 60: 5267-5289 (2017)

More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148394
PNG
(CHEMBL118860 | [3-(4-Nonyl-benzylamino)-propyl]-ph...)
Show SMILES CCCCCCCCCc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50249294
PNG
((R)-2-amino-2-(4-(4-(5-phenylpentyloxy)phenyl)-1H-...)
Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCCCCCc2ccccc2)cc1
Show InChI InChI=1/C23H30N3O5P/c1-23(24,17-31-32(27,28)29)22-25-16-21(26-22)19-11-13-20(14-12-19)30-15-7-3-6-10-18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15,17,24H2,1H3,(H,25,26)(H2,27,28,29)/t23-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor


Bioorg Med Chem Lett 19: 2315-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.073
BindingDB Entry DOI: 10.7270/Q2XD11KJ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148394
PNG
(CHEMBL118860 | [3-(4-Nonyl-benzylamino)-propyl]-ph...)
Show SMILES CCCCCCCCCc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
BindingDB Entry DOI: 10.7270/Q2W66K76
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127567
PNG
(US8791100, 65)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC(C)(C2)C(O)=O)c1)C(F)(F)F
Show InChI InChI=1/C21H21Cl2F3N2O2/c1-12-7-13(3-5-16(12)22)18(21(24,25)26)27-15-4-6-17(23)14(8-15)9-28-10-20(2,11-28)19(29)30/h3-8,18,27H,9-11H2,1-2H3,(H,29,30)/t18-/s2
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n/an/a 0.200n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127506
PNG
(US8791100, 4)
Show SMILES CCC(Nc1ccc(C)c(CN2CC(C2)C(O)=O)c1)c1ccc(Cl)c(C)c1
Show InChI InChI=1/C22H27ClN2O2/c1-4-21(16-6-8-20(23)15(3)9-16)24-19-7-5-14(2)17(10-19)11-25-12-18(13-25)22(26)27/h5-10,18,21,24H,4,11-13H2,1-3H3,(H,26,27)
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n/an/a 0.200n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50249114
PNG
((S)-2-amino-2-methyl-3-oxo-3-(4-(5-phenylpentyloxy...)
Show SMILES C[C@](N)(COP(O)(O)=O)C(=O)Nc1ccc(OCCCCCc2ccccc2)cc1
Show InChI InChI=1/C21H29N2O6P/c1-21(22,16-29-30(25,26)27)20(24)23-18-11-13-19(14-12-18)28-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15-16,22H2,1H3,(H,23,24)(H2,25,26,27)/t21-/s2
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n/an/a 0.210n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor


Bioorg Med Chem Lett 19: 2315-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.073
BindingDB Entry DOI: 10.7270/Q2XD11KJ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM130392
PNG
(US8822510, 63)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(CCC3(CCCCC3)c3ccc(F)cc3)n2)C1
Show InChI InChI=1S/C27H30FN3O3/c28-23-10-8-22(9-11-23)27(13-2-1-3-14-27)15-12-24-29-25(30-34-24)20-6-4-19(5-7-20)16-31-17-21(18-31)26(32)33/h4-11,21H,1-3,12-18H2,(H,32,33)
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n/an/a 0.210n/an/an/an/a7.525



Bristol-Myers Squibb Co.

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x 108 cells/pellet) were suspended in buffer containing 20 mM HEPES, pH...


US Patent US8822510 (2014)


BindingDB Entry DOI: 10.7270/Q2H70DHC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50315562
PNG
((R)-2-amino-2-(4-(4-(biphenyl-4-ylmethoxy)-3-(trif...)
Show SMILES C[C@](N)(COP(O)(O)=O)c1nc(c[nH]1)-c1ccc(OCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1/C26H25F3N3O5P/c1-25(30,16-37-38(33,34)35)24-31-14-22(32-24)20-11-12-23(21(13-20)26(27,28)29)36-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16,30H2,1H3,(H,31,32)(H2,33,34,35)/t25-/s2
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n/an/a 0.230n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 2520-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.098
BindingDB Entry DOI: 10.7270/Q2XS5VJB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50063895
PNG
(CHEMBL3403631)
Show SMILES CC(C)Oc1ccc(COc2ccc3n4CCOC(CC(O)=O)c4c(Cl)c3c2)cc1C#N
Show InChI InChI=1/C24H23ClN2O5/c1-14(2)32-20-6-3-15(9-16(20)12-26)13-31-17-4-5-19-18(10-17)23(25)24-21(11-22(28)29)30-8-7-27(19)24/h3-6,9-10,14,21H,7-8,11,13H2,1-2H3,(H,28,29)
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n/an/a 0.230n/an/an/an/an/an/a



Arena Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay


Bioorg Med Chem Lett 25: 659-63 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.089
BindingDB Entry DOI: 10.7270/Q25T3N5P
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50315559
PNG
((S)-2-amino-3-(4-(2-(biphenyl-4-yl)ethoxy)-3-(trif...)
Show SMILES C[C@](N)(COP(O)(O)=O)C(=O)Nc1ccc(OCCc2ccc(cc2)-c2ccccc2)c(c1)C(F)(F)F
Show InChI InChI=1/C25H26F3N2O6P/c1-24(29,16-36-37(32,33)34)23(31)30-20-11-12-22(21(15-20)25(26,27)28)35-14-13-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-12,15H,13-14,16,29H2,1H3,(H,30,31)(H2,32,33,34)/t24-/s2
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n/an/a 0.240n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting


Bioorg Med Chem Lett 20: 2520-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.098
BindingDB Entry DOI: 10.7270/Q2XS5VJB
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50277186
PNG
((R)-2-amino-2-(4-(4-(octyloxy)phenyl)-1H-imidazol-...)
Show SMILES CCCCCCCCOc1ccc(cc1)-c1c[nH]c(n1)[C@@](C)(N)COP(O)(O)=O
Show InChI InChI=1/C20H32N3O5P/c1-3-4-5-6-7-8-13-27-17-11-9-16(10-12-17)18-14-22-19(23-18)20(2,21)15-28-29(24,25)26/h9-12,14H,3-8,13,15,21H2,1-2H3,(H,22,23)(H2,24,25,26)/t20-/s2
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n/an/a 0.260n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor


Bioorg Med Chem Lett 19: 369-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.072
BindingDB Entry DOI: 10.7270/Q2H70FNK
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
Show InChI InChI=1/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-/s2
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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))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/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)
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 3351-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.106
BindingDB Entry DOI: 10.7270/Q2QN667K
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM23163
PNG
(CHEMBL114606 | FTY720-phosphate, rac-2 | {2-amino-...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1/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)
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine 1 phosphate from human S1P1 receptor expressed in CHO cells


J Med Chem 47: 6662-5 (2004)


Article DOI: 10.1021/jm0492507
BindingDB Entry DOI: 10.7270/Q2TQ611F
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152337
PNG
(2-amino-2-({[dihydroxy(oxido)--phosphanyl]oxy}meth...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)[O-])cc1
Show InChI InChI=1/C19H35NO5P/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/h9-12,21-23,26H,2-8,13-16,20H2,1H3/q-1
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148399
PNG
(CHEMBL117130 | Phosphoric acid mono-[1-amino-1-hyd...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)OP(O)(O)=O)cc1
Show InChI InChI=1/C18H32NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(19,15-20)24-25(21,22)23/h9-12,20H,2-8,13-15,19H2,1H3,(H2,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3495-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.069
BindingDB Entry DOI: 10.7270/Q2SF2WRM
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM131715
PNG
(US8835470, 74)
Show SMILES CN(C)C(=O)CCNC(=O)C(O)c1ccc(cc1)-c1noc(n1)-c1onc(c1C(F)(F)F)-c1ccccc1
Show InChI InChI=1/C25H22F3N5O5/c1-33(2)17(34)12-13-29-23(36)20(35)15-8-10-16(11-9-15)22-30-24(38-32-22)21-18(25(26,27)28)19(31-37-21)14-6-4-3-5-7-14/h3-11,20,35H,12-13H2,1-2H3,(H,29,36)
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n/an/a 0.300n/an/an/an/a7.5n/a



Bristol-Myers Squibb Co.

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells were dissociated in buffer containing 20 mM HEPES, pH 7.5, 50 mM NaCl, 2 mM EDTA ...


US Patent US8835470 (2014)


BindingDB Entry DOI: 10.7270/Q2222SGG
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148421
PNG
(CHEMBL119413 | [3-(3-Chloro-4-octyloxy-benzylamino...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Cl
Show InChI InChI=1S/C18H31ClNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
BindingDB Entry DOI: 10.7270/Q2W66K76
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148433
PNG
(CHEMBL333335 | [3-(4-Nonyloxy-benzylamino)-propyl]...)
Show SMILES CCCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1
Show InChI InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-15-24-19-12-10-18(11-13-19)17-20-14-9-16-25(21,22)23/h10-13,20H,2-9,14-17H2,1H3,(H2,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
BindingDB Entry DOI: 10.7270/Q2W66K76
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM130390
PNG
(US8822510, 18)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(COCC3(CCCCC3)c3ccc(F)cc3)n2)C1
Show InChI InChI=1S/C27H30FN3O4/c28-23-10-8-22(9-11-23)27(12-2-1-3-13-27)18-34-17-24-29-25(30-35-24)20-6-4-19(5-7-20)14-31-15-21(16-31)26(32)33/h4-11,21H,1-3,12-18H2,(H,32,33)
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n/an/a 0.310n/an/an/an/a7.525



Bristol-Myers Squibb Co.

US Patent


Assay Description
Membranes were prepared from CHO cells expressing human S1P1. Cells pellets (1x 108 cells/pellet) were suspended in buffer containing 20 mM HEPES, pH...


US Patent US8822510 (2014)


BindingDB Entry DOI: 10.7270/Q2H70DHC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152329
PNG
(1-(4-nonylbenzyl)pyrrolidin-3-ylphosphonic acid | ...)
Show SMILES CCCCCCCCCc1ccc(CN2CCC(C2)P(O)(O)=O)cc1
Show InChI InChI=1/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24)
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n/an/a 0.330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50277187
PNG
((R)-2-amino-2-(4-(3-fluoro-4-(octyloxy)phenyl)-1H-...)
Show SMILES CCCCCCCCOc1ccc(cc1F)-c1c[nH]c(n1)[C@@](C)(N)COP(O)(O)=O
Show InChI InChI=1/C20H31FN3O5P/c1-3-4-5-6-7-8-11-28-18-10-9-15(12-16(18)21)17-13-23-19(24-17)20(2,22)14-29-30(25,26)27/h9-10,12-13H,3-8,11,14,22H2,1-2H3,(H,23,24)(H2,25,26,27)/t20-/s2
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n/an/a 0.350n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor


Bioorg Med Chem Lett 19: 369-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.072
BindingDB Entry DOI: 10.7270/Q2H70FNK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50277185
PNG
((S)-2-amino-3-(2-fluoro-4-(octyloxy)phenylamino)-2...)
Show SMILES CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)COP(O)(O)=O)c(F)c1
Show InChI InChI=1/C18H30FN2O6P/c1-3-4-5-6-7-8-11-26-14-9-10-16(15(19)12-14)21-17(22)18(2,20)13-27-28(23,24)25/h9-10,12H,3-8,11,13,20H2,1-2H3,(H,21,22)(H2,23,24,25)/t18-/s2
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n/an/a 0.350n/an/an/an/an/an/a



Praecis Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor


Bioorg Med Chem Lett 19: 369-72 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.072
BindingDB Entry DOI: 10.7270/Q2H70FNK
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148427
PNG
(CHEMBL441826 | [3-(3-Bromo-4-decyloxy-5-methoxy-be...)
Show SMILES CCCCCCCCCCOc1c(Br)cc(CNCCCP(O)(O)=O)cc1OC
Show InChI InChI=1S/C21H37BrNO5P/c1-3-4-5-6-7-8-9-10-13-28-21-19(22)15-18(16-20(21)27-2)17-23-12-11-14-29(24,25)26/h15-16,23H,3-14,17H2,1-2H3,(H2,24,25,26)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
BindingDB Entry DOI: 10.7270/Q2W66K76
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148438
PNG
(CHEMBL119354 | [3-(3-Bromo-4-octyloxy-benzylamino)...)
Show SMILES CCCCCCCCOc1ccc(CNCCCP(O)(O)=O)cc1Br
Show InChI InChI=1S/C18H31BrNO4P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)19)15-20-11-8-13-25(21,22)23/h9-10,14,20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
BindingDB Entry DOI: 10.7270/Q2W66K76
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50148432
PNG
(CHEMBL119440 | [3-(3,5-Dimethyl-4-octyloxy-benzyla...)
Show SMILES CCCCCCCCOc1c(C)cc(CNCCCP(O)(O)=O)cc1C
Show InChI InChI=1S/C20H36NO4P/c1-4-5-6-7-8-9-12-25-20-17(2)14-19(15-18(20)3)16-21-11-10-13-26(22,23)24/h14-15,21H,4-13,16H2,1-3H3,(H2,22,23,24)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand


Bioorg Med Chem Lett 14: 3501-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.070
BindingDB Entry DOI: 10.7270/Q2W66K76
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22215
PNG
(1,2,4-oxadiazole based compound, 32 | 1-({4-[5-(4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(cc2)C2CCCC2)C1
Show InChI InChI=1S/C24H25N3O3/c28-24(29)21-14-27(15-21)13-16-5-7-19(8-6-16)22-25-23(30-26-22)20-11-9-18(10-12-20)17-3-1-2-4-17/h5-12,17,21H,1-4,13-15H2,(H,28,29)
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n/an/a 0.400n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM22218
PNG
(1,2,4-oxadiazole based compound, 35 | 1-[(4-{5-[4-...)
Show SMILES OC(=O)C1CN(Cc2ccc(cc2)-c2noc(n2)-c2ccc(CCC(F)(F)F)cc2)C1
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)10-9-14-1-7-17(8-2-14)20-26-19(27-31-20)16-5-3-15(4-6-16)11-28-12-18(13-28)21(29)30/h1-8,18H,9-13H2,(H,29,30)
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n/an/a 0.400n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
The assay measures the displacement of [33P]-labeled sphingosine-1-phosphate (S1P) by test compounds from human S1P receptors expressed on CHO cell m...


J Med Chem 48: 6169-73 (2005)


Article DOI: 10.1021/jm0503244
BindingDB Entry DOI: 10.7270/Q26971W9
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM221928
PNG
(US9315492, 29)
Show SMILES CC(C)Oc1ccc(cc1C)C1=NC(N=N1)c1ccc2CCC(N)(CO)Cc2c1
Show InChI InChI=1/C23H28N4O2/c1-14(2)29-20-7-6-17(10-15(20)3)21-25-22(27-26-21)18-5-4-16-8-9-23(24,13-28)12-19(16)11-18/h4-7,10-11,14,22,28H,8-9,12-13,24H2,1-3H3
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US Patent
n/an/a 0.400n/an/an/an/a7.4n/a



Beijing Foreland Biopharma Co., Ltd.

US Patent


Assay Description
Test method: wetting membranes by saponin solution, and preparing [35S]-GTPγS in binding solution (4). The test compound was prepared as 4 of ...


US Patent US9315492 (2016)


BindingDB Entry DOI: 10.7270/Q2154FW6
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127531
PNG
(US8791100, 29)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(Cl)c(CN2CC[C@H](C2)C(O)=O)c1)C(F)(F)F
Show InChI InChI=1/C21H21Cl2F3N2O2/c1-12-8-13(2-4-17(12)22)19(21(24,25)26)27-16-3-5-18(23)15(9-16)11-28-7-6-14(10-28)20(29)30/h2-5,8-9,14,19,27H,6-7,10-11H2,1H3,(H,29,30)/t14-,19+/s2
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n/an/a 0.400n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127542
PNG
(US8791100, 40)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1ccc(C)c(CNCCC(O)=O)c1C)C(F)(F)F
Show InChI InChI=1/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/s2
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n/an/a 0.400n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM127586
PNG
(US8791100, 84)
Show SMILES Cc1cc(ccc1Cl)[C@H](Nc1cc(CN2CC[C@H](C2)C(O)=O)c(Cl)cn1)C(F)(F)F
Show InChI InChI=1/C20H20Cl2F3N3O2/c1-11-6-12(2-3-15(11)21)18(20(23,24)25)27-17-7-14(16(22)8-26-17)10-28-5-4-13(9-28)19(29)30/h2-3,6-8,13,18H,4-5,9-10H2,1H3,(H,26,27)(H,29,30)/t13-,18+/s2
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n/an/a 0.400n/an/an/an/an/a37



Novartis AG

US Patent


Assay Description
The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5...


US Patent US8791100 (2014)


BindingDB Entry DOI: 10.7270/Q2ZK5FCC
More data for this
Ligand-Target Pair
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