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PubMed code 27068143

Compile data set for download or QSAR
Found 12 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))		BDBM50152996
PNG
(CHEMBL3780069)
Show SMILES Cl.CC(O)c1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C22H26N2O4.ClH/c1-15(27)21-24-20(12-28-21)19-8-6-18(7-9-19)17-4-2-16(3-5-17)10-11-22(23,13-25)14-26;/h2-9,12,15,25-27H,10-11,13-14,23H2,1H3;1H
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n/an/an/an/a>1.00E+4n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50152997
PNG
(CHEMBL3781508)
Show SMILES Cl.CCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C22H26N2O3.ClH/c1-2-21-24-20(13-27-21)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-12-22(23,14-25)15-26;/h3-10,13,25-26H,2,11-12,14-15,23H2,1H3;1H
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n/an/an/an/a>1.00E+4n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50152999
PNG
(CHEMBL3781997)
Show SMILES Cl.CC(O)Cc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C23H28N2O4.ClH/c1-16(28)12-22-25-21(13-29-22)20-8-6-19(7-9-20)18-4-2-17(3-5-18)10-11-23(24,14-26)15-27;/h2-9,13,16,26-28H,10-12,14-15,24H2,1H3;1H
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n/an/an/an/a>1.00E+4n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50152995
PNG
(CHEMBL3780292)
Show SMILES Cl.CCCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C23H29N2O6P.ClH/c1-2-3-22-25-21(14-30-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-23(24,15-26)16-31-32(27,28)29;/h4-11,14,26H,2-3,12-13,15-16,24H2,1H3,(H2,27,28,29);1H
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n/an/an/an/a 484n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50152996
PNG
(CHEMBL3780069)
Show SMILES Cl.CC(O)c1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C22H26N2O4.ClH/c1-15(27)21-24-20(12-28-21)19-8-6-18(7-9-19)17-4-2-16(3-5-17)10-11-22(23,13-25)14-26;/h2-9,12,15,25-27H,10-11,13-14,23H2,1H3;1H
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n/an/an/an/a>1.00E+4n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50153000
PNG
(CHEMBL3780541)
Show SMILES Cl.CCCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C23H28N2O3.ClH/c1-2-3-22-25-21(14-28-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-23(24,15-26)16-27;/h4-11,14,26-27H,2-3,12-13,15-16,24H2,1H3;1H
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n/an/an/an/a 1.61E+3n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50152998
PNG
(CHEMBL3781008)
Show SMILES Cl.CCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C22H27N2O6P.ClH/c1-2-21-24-20(13-29-21)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-12-22(23,14-25)15-30-31(26,27)28;/h3-10,13,25H,2,11-12,14-15,23H2,1H3,(H2,26,27,28);1H
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n/an/an/an/a 7n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50153000
PNG
(CHEMBL3780541)
Show SMILES Cl.CCCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C23H28N2O3.ClH/c1-2-3-22-25-21(14-28-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-23(24,15-26)16-27;/h4-11,14,26-27H,2-3,12-13,15-16,24H2,1H3;1H
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n/an/an/an/a>1.00E+4n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50152998
PNG
(CHEMBL3781008)
Show SMILES Cl.CCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C22H27N2O6P.ClH/c1-2-21-24-20(13-29-21)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-12-22(23,14-25)15-30-31(26,27)28;/h3-10,13,25H,2,11-12,14-15,23H2,1H3,(H2,26,27,28);1H
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n/an/an/an/a 1.06E+3n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50152995
PNG
(CHEMBL3780292)
Show SMILES Cl.CCCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)COP(O)(O)=O)cc1
Show InChI InChI=1S/C23H29N2O6P.ClH/c1-2-3-22-25-21(14-30-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-23(24,15-26)16-31-32(27,28)29;/h4-11,14,26H,2-3,12-13,15-16,24H2,1H3,(H2,27,28,29);1H
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n/an/an/an/a 13n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))		BDBM50152999
PNG
(CHEMBL3781997)
Show SMILES Cl.CC(O)Cc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C23H28N2O4.ClH/c1-16(28)12-22-25-21(13-29-22)20-8-6-19(7-9-20)18-4-2-17(3-5-18)10-11-23(24,14-26)15-27;/h2-9,13,16,26-28H,10-12,14-15,24H2,1H3;1H
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n/an/an/an/a 1.52E+3n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM50152997
PNG
(CHEMBL3781508)
Show SMILES Cl.CCc1nc(co1)-c1ccc(cc1)-c1ccc(CCC(N)(CO)CO)cc1
Show InChI InChI=1S/C22H26N2O3.ClH/c1-2-21-24-20(13-27-21)19-9-7-18(8-10-19)17-5-3-16(4-6-17)11-12-22(23,14-25)15-26;/h3-10,13,25-26H,2,11-12,14-15,23H2,1H3;1H
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n/an/an/an/a>1.00E+4n/an/an/an/a



Peking Union Medical College and Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells incubated for 2 hrs by HTRF-IP1 assay

Bioorg Med Chem 24: 2273-9 (2016)


Article DOI: 10.1016/j.bmc.2016.03.059
BindingDB Entry DOI: 10.7270/Q2JD4ZPS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%