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PubMed code 25699136

Compile data set for download or QSAR
Found 16 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))		BDBM50080574
PNG
(CHEMBL3126603 | US9617250, Example 3)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(c1)C(C)C |r|
Show InChI InChI=1S/C24H30N4O5/c1-5-16-9-18(8-15(4)22(16)32-13-19(30)11-26-21(31)12-29)23-27-24(33-28-23)17-6-7-25-20(10-17)14(2)3/h6-10,14,19,29-30H,5,11-13H2,1-4H3,(H,26,31)/t19-/m0/s1
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n/an/an/an/a 0.300n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080570
PNG
(CHEMBL3126605 | US9617250, Example 5)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(CC(C)C)c1 |r|
Show InChI InChI=1S/C25H32N4O5/c1-5-17-10-19(9-16(4)23(17)33-14-21(31)12-27-22(32)13-30)24-28-25(34-29-24)18-6-7-26-20(11-18)8-15(2)3/h6-7,9-11,15,21,30-31H,5,8,12-14H2,1-4H3,(H,27,32)/t21-/m0/s1
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n/an/an/an/a 757n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50080570
PNG
(CHEMBL3126605 | US9617250, Example 5)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(CC(C)C)c1 |r|
Show InChI InChI=1S/C25H32N4O5/c1-5-17-10-19(9-16(4)23(17)33-14-21(31)12-27-22(32)13-30)24-28-25(34-29-24)18-6-7-26-20(11-18)8-15(2)3/h6-7,9-11,15,21,30-31H,5,8,12-14H2,1-4H3,(H,27,32)/t21-/m0/s1
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n/an/an/an/a 0.200n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50080559
PNG
(CHEMBL3126433 | US9617250, Example 8)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(c1)C1CCCC1 |r|
Show InChI InChI=1S/C26H32N4O5/c1-3-17-11-20(10-16(2)24(17)34-15-21(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-22(12-19)18-6-4-5-7-18/h8-12,18,21,31-32H,3-7,13-15H2,1-2H3,(H,28,33)/t21-/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50080560
PNG
(CHEMBL3126607 | US9617250, Example 7)
Show SMILES CCC(CC)c1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C26H34N4O5/c1-5-17(6-2)22-12-19(8-9-27-22)26-29-25(30-35-26)20-10-16(4)24(18(7-3)11-20)34-15-21(32)13-28-23(33)14-31/h8-12,17,21,31-32H,5-7,13-15H2,1-4H3,(H,28,33)/t21-/m0/s1
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n/an/an/an/a 0.100n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080575
PNG
(CHEMBL3126602 | US9617250, Example 2)
Show SMILES CCCc1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C24H30N4O5/c1-4-6-19-11-17(7-8-25-19)24-27-23(28-33-24)18-9-15(3)22(16(5-2)10-18)32-14-20(30)12-26-21(31)13-29/h7-11,20,29-30H,4-6,12-14H2,1-3H3,(H,26,31)/t20-/m0/s1
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n/an/an/an/a 1.12E+3n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080574
PNG
(CHEMBL3126603 | US9617250, Example 3)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(c1)C(C)C |r|
Show InChI InChI=1S/C24H30N4O5/c1-5-16-9-18(8-15(4)22(16)32-13-19(30)11-26-21(31)12-29)23-27-24(33-28-23)17-6-7-25-20(10-17)14(2)3/h6-10,14,19,29-30H,5,11-13H2,1-4H3,(H,26,31)/t19-/m0/s1
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n/an/an/an/a 3.94E+3n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080563
PNG
(CHEMBL3422425 | US9617250, Example 6)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(CCC(C)C)c1 |r|
Show InChI InChI=1S/C26H34N4O5/c1-5-18-11-20(10-17(4)24(18)34-15-22(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-21(12-19)7-6-16(2)3/h8-12,16,22,31-32H,5-7,13-15H2,1-4H3,(H,28,33)/t22-/m0/s1
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n/an/an/an/a 2.60E+3n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080559
PNG
(CHEMBL3126433 | US9617250, Example 8)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(c1)C1CCCC1 |r|
Show InChI InChI=1S/C26H32N4O5/c1-3-17-11-20(10-16(2)24(17)34-15-21(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-22(12-19)18-6-4-5-7-18/h8-12,18,21,31-32H,3-7,13-15H2,1-2H3,(H,28,33)/t21-/m0/s1
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n/an/an/an/a 736n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50080563
PNG
(CHEMBL3422425 | US9617250, Example 6)
Show SMILES CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1ccnc(CCC(C)C)c1 |r|
Show InChI InChI=1S/C26H34N4O5/c1-5-18-11-20(10-17(4)24(18)34-15-22(32)13-28-23(33)14-31)25-29-26(35-30-25)19-8-9-27-21(12-19)7-6-16(2)3/h8-12,16,22,31-32H,5-7,13-15H2,1-4H3,(H,28,33)/t22-/m0/s1
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n/an/an/an/a 5.10n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50080573
PNG
(CHEMBL3126604 | US9617250, Example 4)
Show SMILES CCCCc1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C25H32N4O5/c1-4-6-7-20-12-18(8-9-26-20)25-28-24(29-34-25)19-10-16(3)23(17(5-2)11-19)33-15-21(31)13-27-22(32)14-30/h8-12,21,30-31H,4-7,13-15H2,1-3H3,(H,27,32)/t21-/m0/s1
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n/an/an/an/a 1.80n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50080558
PNG
(CHEMBL3126601 | US9617250, Example 1)
Show SMILES CCc1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C23H28N4O5/c1-4-15-9-17(8-14(3)21(15)31-13-19(29)11-25-20(30)12-28)22-26-23(32-27-22)16-6-7-24-18(5-2)10-16/h6-10,19,28-29H,4-5,11-13H2,1-3H3,(H,25,30)/t19-/m0/s1
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n/an/an/an/a 2.10n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080560
PNG
(CHEMBL3126607 | US9617250, Example 7)
Show SMILES CCC(CC)c1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C26H34N4O5/c1-5-17(6-2)22-12-19(8-9-27-22)26-29-25(30-35-26)20-10-16(4)24(18(7-3)11-20)34-15-21(32)13-28-23(33)14-31/h8-12,17,21,31-32H,5-7,13-15H2,1-4H3,(H,28,33)/t21-/m0/s1
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n/an/an/an/a 1.34E+3n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50080575
PNG
(CHEMBL3126602 | US9617250, Example 2)
Show SMILES CCCc1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C24H30N4O5/c1-4-6-19-11-17(7-8-25-19)24-27-23(28-33-24)18-9-15(3)22(16(5-2)10-18)32-14-20(30)12-26-21(31)13-29/h7-11,20,29-30H,4-6,12-14H2,1-3H3,(H,26,31)/t20-/m0/s1
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n/an/an/an/a 0.700n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P1 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080558
PNG
(CHEMBL3126601 | US9617250, Example 1)
Show SMILES CCc1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C23H28N4O5/c1-4-15-9-17(8-14(3)21(15)31-13-19(29)11-25-20(30)12-28)22-26-23(32-27-22)16-6-7-24-18(5-2)10-16/h6-10,19,28-29H,4-5,11-13H2,1-3H3,(H,25,30)/t19-/m0/s1
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n/an/an/an/a 9.95E+3n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50080573
PNG
(CHEMBL3126604 | US9617250, Example 4)
Show SMILES CCCCc1cc(ccn1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1 |r|
Show InChI InChI=1S/C25H32N4O5/c1-4-6-7-20-12-18(8-9-26-20)25-28-24(29-34-25)19-10-16(3)23(17(5-2)11-19)33-15-21(31)13-27-22(32)14-30/h8-12,21,30-31H,4-7,13-15H2,1-3H3,(H,27,32)/t21-/m0/s1
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n/an/an/an/a 700n/an/an/an/a



Dart Neuroscience LLC

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to 35SGTP-gammaS addition measured after 1 hr ...

ACS Med Chem Lett 6: 102-3 (2015)


Article DOI: 10.1021/ml500484v
BindingDB Entry DOI: 10.7270/Q2S1847X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%