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PubMed code 26985316

Compile data set for download or QSAR
Found 17 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))
BDBM50169441
PNG
(CHEMBL3806205)
Show SMILES CCCCCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
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 Company

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)


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=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)
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n/an/a 0.0140n/an/an/an/an/an/a



Bristol-Myers Squibb Company

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)


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50169441
PNG
(CHEMBL3806205)
Show SMILES CCCCCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
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>1.00E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Antagonist activity at human S1P3 receptor by GTPgammaS binding assay


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


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=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)
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n/an/an/an/a 0.0700n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cells co-expressing GFP assessed as cellular internalization after 45 mins by Hoechst assay


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


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(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=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)
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n/an/an/an/a 0.0900n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P4 receptor by GTPgammaS binding assay


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


BindingDB Entry DOI: 10.7270/Q2D79D95
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 |r|
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/an/an/a 8.20n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cells assessed as ERK phosphorylation after 7 mins by alphaLISA


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


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=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)
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n/an/an/an/a 0.00560n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cells assessed as ERK phosphorylation after 7 mins by alphaLISA


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


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50169441
PNG
(CHEMBL3806205)
Show SMILES CCCCCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
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/an/an/a>1.00E+3n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor by GTPgammaS binding assay


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


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(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=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)
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n/an/an/an/a 3.60n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor by GTPgammaS binding assay


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


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=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)
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n/an/an/an/a 0.00500n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by HTRF analysis


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


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


(Homo sapiens (Human))
BDBM50169441
PNG
(CHEMBL3806205)
Show SMILES CCCCCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
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/an/an/a 11n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor by GTPgammaS binding assay


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


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


(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=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)
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n/an/an/an/a 0.400n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P5 receptor by GTPgammaS binding assay


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


BindingDB Entry DOI: 10.7270/Q2D79D95
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 |r|
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/an/an/a 0.00600n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cells assessed as cAMP accumulation after 30 mins by HTRF analysis


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


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (Human))
BDBM50169441
PNG
(CHEMBL3806205)
Show SMILES CCCCCC[C@@H]1CCc2cc(ccc2C1)[C@H]1CC[C@](N)(COP(O)(O)=O)C1 |r|
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/an/an/a 11n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P4 receptor by GTPgammaS binding assay


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


BindingDB Entry DOI: 10.7270/Q2D79D95
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 |r|
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/an/an/a 0.114n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in CHO cells co-expressing GFP assessed as cellular internalization after 45 mins by Hoechst assay


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


BindingDB Entry DOI: 10.7270/Q2D79D95
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 |r|
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/an/an/a 0.901n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor by GTPgammaS binding assay


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


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=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)
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n/an/an/an/a 0.377n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor by GTPgammaS binding assay


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


BindingDB Entry DOI: 10.7270/Q2D79D95
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%