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Compile Data Set for Download or QSAR

Found 10 hits from Institute of Pharmacology& Toxicology   
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))
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=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 2.10n/an/an/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(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=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 2.20n/an/an/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at human S1P4 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 2


(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=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 5.90n/an/an/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at human S1P2 expressed in CHO cells after 60 mins by [35S]GTPgammaS binding assay


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
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
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 23n/an/an/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


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


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50360522
PNG
(CHEMBL1935662)
Show SMILES NC(=O)C1(CCc2ccc(OCc3ccccc3Cl)cc2)COC(=O)N1
Show InChI InChI=1S/C19H19ClN2O4/c20-16-4-2-1-3-14(16)11-25-15-7-5-13(6-8-15)9-10-19(17(21)23)12-26-18(24)22-19/h1-8H,9-12H2,(H2,21,23)(H,22,24)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50360521
PNG
(CHEMBL1935666)
Show SMILES CC(C)(C)c1ccc(COc2ccc(CCC3(COC(=O)N3)C(N)=O)cc2)cc1
Show InChI InChI=1S/C23H28N2O4/c1-22(2,3)18-8-4-17(5-9-18)14-28-19-10-6-16(7-11-19)12-13-23(20(24)26)15-29-21(27)25-23/h4-11H,12-15H2,1-3H3,(H2,24,26)(H,25,27)
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n/an/an/an/a 2.72E+3n/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50360520
PNG
(CHEMBL1935665)
Show SMILES NC(=O)C1(CCc2ccc(OCCCc3ccccc3)cc2)COC(=O)N1
Show InChI InChI=1S/C21H24N2O4/c22-19(24)21(15-27-20(25)23-21)13-12-17-8-10-18(11-9-17)26-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-15H2,(H2,22,24)(H,23,25)
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n/an/an/an/a 3.63E+3n/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50360519
PNG
(CHEMBL1935664)
Show SMILES NC(=O)C1(CCc2ccc(OCc3ccc(Cl)cc3)cc2)COC(=O)N1
Show InChI InChI=1S/C19H19ClN2O4/c20-15-5-1-14(2-6-15)11-25-16-7-3-13(4-8-16)9-10-19(17(21)23)12-26-18(24)22-19/h1-8H,9-12H2,(H2,21,23)(H,22,24)
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n/an/an/an/a 1.10E+3n/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50158336
PNG
(2-(4-octylphenethyl)-2-aminopropane-1,3-diol | 2-A...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
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n/an/an/an/a 3.00E+3n/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50360518
PNG
(CHEMBL1935663)
Show SMILES CCCCCCCCOc1ccc(CCC2(COC(=O)N2)C(N)=O)cc1
Show InChI InChI=1S/C20H30N2O4/c1-2-3-4-5-6-7-14-25-17-10-8-16(9-11-17)12-13-20(18(21)23)15-26-19(24)22-20/h8-11H,2-7,12-15H2,1H3,(H2,21,23)(H,22,24)
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n/an/an/an/a 2.84E+3n/an/an/an/a



Institute of Pharmacology& Toxicology

Curated by ChEMBL


Assay Description
Agonist activity at EGFP-tagged S1P1 receptor expressed in human UOS2 cells assessed as receptor internalization in endosomes after 60 mins


Bioorg Med Chem Lett 22: 553-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.088
BindingDB Entry DOI: 10.7270/Q2154HGN
More data for this
Ligand-Target Pair