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PubMed code 25241927

Compile data set for download or QSAR
Found 64 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))
BDBM50027929
PNG
(CHEMBL3344410)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O4/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-21(26-32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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n/an/an/an/a 1.70n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027956
PNG
(CHEMBL3344436)
Show SMILES OC(=O)C1CN(Cc2cc(Cl)c(cc2F)-c2nc(no2)N2CCN(CC2)C(=O)C2CCCC2)C1
Show InChI InChI=1S/C23H27ClFN5O4/c24-18-9-15(11-28-12-16(13-28)22(32)33)19(25)10-17(18)20-26-23(27-34-20)30-7-5-29(6-8-30)21(31)14-3-1-2-4-14/h9-10,14,16H,1-8,11-13H2,(H,32,33)
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n/an/an/an/a 2.10E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027938
PNG
(CHEMBL3344419)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nnc(s1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O3S/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-26-21(32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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n/an/an/an/a 0.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027942
PNG
(CHEMBL3344423)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1noc(n1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O4/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-27-20(28-34-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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n/an/an/an/a 12n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027944
PNG
(CHEMBL3344425)
Show SMILES N[C@@H](CO)COc1c(Cl)cc(cc1Cl)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCCC1 |r|
Show InChI InChI=1/C22H29Cl2N5O4/c23-17-10-15(11-18(24)19(17)32-13-16(25)12-30)20-26-22(27-33-20)29-8-6-28(7-9-29)21(31)14-4-2-1-3-5-14/h10-11,14,16,30H,1-9,12-13,25H2/t16-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027928
PNG
(CHEMBL3344405)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](N)CO)cc1Cl |r|
Show InChI InChI=1/C22H29ClFN5O4/c1-22(2)9-13(10-22)20(31)28-3-5-29(6-4-28)21-26-19(33-27-21)15-7-17(24)18(8-16(15)23)32-12-14(25)11-30/h7-8,13-14,30H,3-6,9-12,25H2,1-2H3/t14-/s2
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n/an/an/an/a 450n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027929
PNG
(CHEMBL3344410)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O4/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-21(26-32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027955
PNG
(CHEMBL3344435)
Show SMILES OC(=O)CCOc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1
Show InChI InChI=1S/C21H24ClFN4O5/c22-15-12-17(31-10-5-18(28)29)16(23)11-14(15)19-24-21(25-32-19)27-8-6-26(7-9-27)20(30)13-3-1-2-4-13/h11-13H,1-10H2,(H,28,29)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027928
PNG
(CHEMBL3344405)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](N)CO)cc1Cl |r|
Show InChI InChI=1/C22H29ClFN5O4/c1-22(2)9-13(10-22)20(31)28-3-5-29(6-4-28)21-26-19(33-27-21)15-7-17(24)18(8-16(15)23)32-12-14(25)11-30/h7-8,13-14,30H,3-6,9-12,25H2,1-2H3/t14-/s2
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n/an/an/an/a 3.10n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027939
PNG
(CHEMBL3344420)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nnc(s1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O3S/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-28-27-20(34-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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n/an/an/an/a 2.30n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027950
PNG
(CHEMBL3344431)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@H](O)CO)cc1Cl |r|
Show InChI InChI=1/C22H28ClFN4O5/c1-22(2)9-13(10-22)20(31)27-3-5-28(6-4-27)21-25-19(33-26-21)15-7-17(24)18(8-16(15)23)32-12-14(30)11-29/h7-8,13-14,29-30H,3-6,9-12H2,1-2H3/t14-/s2
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n/an/an/an/a 1.20E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027957
PNG
(CHEMBL3341785)
Show SMILES N[C@H](COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1)COP(O)(O)=O |r|
Show InChI InChI=1/C21H28ClFN5O7P/c22-16-10-18(33-11-14(24)12-34-36(30,31)32)17(23)9-15(16)19-25-21(26-35-19)28-7-5-27(6-8-28)20(29)13-3-1-2-4-13/h9-10,13-14H,1-8,11-12,24H2,(H2,30,31,32)/t14-/s2
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n/an/an/an/a 0.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027926
PNG
(CHEMBL3344407)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCC1 |r|
Show InChI InChI=1/C20H25ClFN5O4/c21-15-9-17(30-11-13(23)10-28)16(22)8-14(15)18-24-20(25-31-18)27-6-4-26(5-7-27)19(29)12-2-1-3-12/h8-9,12-13,28H,1-7,10-11,23H2/t13-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027935
PNG
(CHEMBL3344416)
Show SMILES N[C@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O4/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-27-20(34-28-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027936
PNG
(CHEMBL3344417)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1ccccn1 |r|
Show InChI InChI=1/C21H22ClFN6O4/c22-15-10-18(32-12-13(24)11-30)16(23)9-14(15)19-26-21(27-33-19)29-7-5-28(6-8-29)20(31)17-3-1-2-4-25-17/h1-4,9-10,13,30H,5-8,11-12,24H2/t13-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027927
PNG
(CHEMBL3344406)
Show SMILES N[C@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCC1 |r|
Show InChI InChI=1/C20H25ClFN5O4/c21-15-9-17(30-11-13(23)10-28)16(22)8-14(15)18-24-20(25-31-18)27-6-4-26(5-7-27)19(29)12-2-1-3-12/h8-9,12-13,28H,1-7,10-11,23H2/t13-/s2
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n/an/an/an/a 1.30E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027930
PNG
(CHEMBL3344411)
Show SMILES N[C@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O4/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-21(26-32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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n/an/an/an/a 420n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027930
PNG
(CHEMBL3344411)
Show SMILES N[C@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O4/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-21(26-32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027938
PNG
(CHEMBL3344419)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nnc(s1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O3S/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-26-21(32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027948
PNG
(CHEMBL3344429)
Show SMILES C[C@H](O)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CC(C)(C)C1 |r|
Show InChI InChI=1/C22H28ClFN4O4/c1-13(29)12-31-18-9-16(23)15(8-17(18)24)19-25-21(26-32-19)28-6-4-27(5-7-28)20(30)14-10-22(2,3)11-14/h8-9,13-14,29H,4-7,10-12H2,1-3H3/t13-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027953
PNG
(CHEMBL3344433)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCC(O)=O)cc1Cl
Show InChI InChI=1S/C21H24ClFN4O5/c1-21(2)9-12(10-21)19(30)26-3-5-27(6-4-26)20-24-18(32-25-20)13-7-15(23)16(8-14(13)22)31-11-17(28)29/h7-8,12H,3-6,9-11H2,1-2H3,(H,28,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027956
PNG
(CHEMBL3344436)
Show SMILES OC(=O)C1CN(Cc2cc(Cl)c(cc2F)-c2nc(no2)N2CCN(CC2)C(=O)C2CCCC2)C1
Show InChI InChI=1S/C23H27ClFN5O4/c24-18-9-15(11-28-12-16(13-28)22(32)33)19(25)10-17(18)20-26-23(27-34-20)30-7-5-29(6-8-30)21(31)14-3-1-2-4-14/h9-10,14,16H,1-8,11-13H2,(H,32,33)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027940
PNG
(CHEMBL3344421)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1noc(n1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O4/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-21(32-26-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027944
PNG
(CHEMBL3344425)
Show SMILES N[C@@H](CO)COc1c(Cl)cc(cc1Cl)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCCC1 |r|
Show InChI InChI=1/C22H29Cl2N5O4/c23-17-10-15(11-18(24)19(17)32-13-16(25)12-30)20-26-22(27-33-20)29-8-6-28(7-9-29)21(31)14-4-2-1-3-5-14/h10-11,14,16,30H,1-9,12-13,25H2/t16-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027946
PNG
(CHEMBL3344427)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCCCO)cc1Cl
Show InChI InChI=1S/C22H28ClFN4O4/c1-22(2)12-14(13-22)20(30)27-4-6-28(7-5-27)21-25-19(32-26-21)15-10-17(24)18(11-16(15)23)31-9-3-8-29/h10-11,14,29H,3-9,12-13H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027947
PNG
(CHEMBL3344428)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCCO)cc1Cl
Show InChI InChI=1S/C21H26ClFN4O4/c1-21(2)11-13(12-21)19(29)26-3-5-27(6-4-26)20-24-18(31-25-20)14-9-16(23)17(10-15(14)22)30-8-7-28/h9-10,13,28H,3-8,11-12H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027949
PNG
(CHEMBL3344430)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](O)CO)cc1Cl |r|
Show InChI InChI=1/C22H28ClFN4O5/c1-22(2)9-13(10-22)20(31)27-3-5-28(6-4-27)21-25-19(33-26-21)15-7-17(24)18(8-16(15)23)32-12-14(30)11-29/h7-8,13-14,29-30H,3-6,9-12H2,1-2H3/t14-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027951
PNG
(CHEMBL3344432)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H]2COC(=O)N2)cc1Cl |r|
Show InChI InChI=1/C23H27ClFN5O5/c1-23(2)9-13(10-23)20(31)29-3-5-30(6-4-29)21-27-19(35-28-21)15-7-17(25)18(8-16(15)24)33-11-14-12-34-22(32)26-14/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,26,32)/t14-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027954
PNG
(CHEMBL3344434)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCCC(O)=O)cc1Cl
Show InChI InChI=1S/C22H26ClFN4O5/c1-22(2)11-13(12-22)20(31)27-4-6-28(7-5-27)21-25-19(33-26-21)14-9-16(24)17(10-15(14)23)32-8-3-18(29)30/h9-10,13H,3-8,11-12H2,1-2H3,(H,29,30)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027931
PNG
(CHEMBL3344412)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCCC1 |r|
Show InChI InChI=1/C22H29ClFN5O4/c23-17-11-19(32-13-15(25)12-30)18(24)10-16(17)20-26-22(27-33-20)29-8-6-28(7-9-29)21(31)14-4-2-1-3-5-14/h10-11,14-15,30H,1-9,12-13,25H2/t15-/s2
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n/an/an/an/a 1.20n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027933
PNG
(CHEMBL3344414)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1ccccc1 |r|
Show InChI InChI=1/C22H23ClFN5O4/c23-17-11-19(32-13-15(25)12-30)18(24)10-16(17)20-26-22(27-33-20)29-8-6-28(7-9-29)21(31)14-4-2-1-3-5-14/h1-5,10-11,15,30H,6-9,12-13,25H2/t15-/s2
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n/an/an/an/a 6.5n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027935
PNG
(CHEMBL3344416)
Show SMILES N[C@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O4/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-27-20(34-28-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027940
PNG
(CHEMBL3344421)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1noc(n1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27ClFN5O4/c22-16-10-18(31-12-14(24)11-29)17(23)9-15(16)19-25-21(32-26-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13-14,29H,1-8,11-12,24H2/t14-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027946
PNG
(CHEMBL3344427)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCCCO)cc1Cl
Show InChI InChI=1S/C22H28ClFN4O4/c1-22(2)12-14(13-22)20(30)27-4-6-28(7-5-27)21-25-19(32-26-21)15-10-17(24)18(11-16(15)23)31-9-3-8-29/h10-11,14,29H,3-9,12-13H2,1-2H3
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027941
PNG
(CHEMBL3344422)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1noc(n1)C1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C22H28ClFN4O4/c23-17-10-19(31-12-15(25)11-29)18(24)9-16(17)20-26-21(32-27-20)13-5-7-28(8-6-13)22(30)14-3-1-2-4-14/h9-10,13-15,29H,1-8,11-12,25H2/t15-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027942
PNG
(CHEMBL3344423)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1noc(n1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O4/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-27-20(28-34-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027943
PNG
(CHEMBL3344424)
Show SMILES N[C@@H](CO)COc1c(Cl)cc(cc1Cl)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27Cl2N5O4/c22-16-9-14(10-17(23)18(16)31-12-15(24)11-29)19-25-21(26-32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13,15,29H,1-8,11-12,24H2/t15-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027950
PNG
(CHEMBL3344431)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@H](O)CO)cc1Cl |r|
Show InChI InChI=1/C22H28ClFN4O5/c1-22(2)9-13(10-22)20(31)27-3-5-28(6-4-27)21-25-19(33-26-21)15-7-17(24)18(8-16(15)23)32-12-14(30)11-29/h7-8,13-14,29-30H,3-6,9-12H2,1-2H3/t14-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027957
PNG
(CHEMBL3341785)
Show SMILES N[C@H](COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1)COP(O)(O)=O |r|
Show InChI InChI=1/C21H28ClFN5O7P/c22-16-10-18(33-11-14(24)12-34-36(30,31)32)17(23)9-15(16)19-25-21(26-35-19)28-7-5-27(6-8-28)20(29)13-3-1-2-4-13/h9-10,13-14H,1-8,11-12,24H2,(H2,30,31,32)/t14-/s2
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n/an/an/an/a 940n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027924
PNG
(CHEMBL3344409)
Show SMILES CCC(C)(C)C(=O)N1CCN(CC1)c1noc(n1)-c1ccccc1OC
Show InChI InChI=1S/C19H26N4O3/c1-5-19(2,3)17(24)22-10-12-23(13-11-22)18-20-16(26-21-18)14-8-6-7-9-15(14)25-4/h6-9H,5,10-13H2,1-4H3
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n/an/an/an/a 3.60E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027936
PNG
(CHEMBL3344417)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1ccccn1 |r|
Show InChI InChI=1/C21H22ClFN6O4/c22-15-10-18(32-12-13(24)11-30)16(23)9-14(15)19-26-21(27-33-19)29-7-5-28(6-8-29)20(31)17-3-1-2-4-25-17/h1-4,9-10,13,30H,5-8,11-12,24H2/t13-/s2
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n/an/an/an/a 92n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027948
PNG
(CHEMBL3344429)
Show SMILES C[C@H](O)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CC(C)(C)C1 |r|
Show InChI InChI=1/C22H28ClFN4O4/c1-13(29)12-31-18-9-16(23)15(8-17(18)24)19-25-21(26-32-19)28-6-4-27(5-7-28)20(30)14-10-22(2,3)11-14/h8-9,13-14,29H,4-7,10-12H2,1-3H3/t13-/s2
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n/an/an/an/a 1.10E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027951
PNG
(CHEMBL3344432)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H]2COC(=O)N2)cc1Cl |r|
Show InChI InChI=1/C23H27ClFN5O5/c1-23(2)9-13(10-23)20(31)29-3-5-30(6-4-29)21-27-19(35-28-21)15-7-17(25)18(8-16(15)24)33-11-14-12-34-22(32)26-14/h7-8,13-14H,3-6,9-12H2,1-2H3,(H,26,32)/t14-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027954
PNG
(CHEMBL3344434)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCCC(O)=O)cc1Cl
Show InChI InChI=1S/C22H26ClFN4O5/c1-22(2)11-13(12-22)20(31)27-4-6-28(7-5-27)21-25-19(33-26-21)14-9-16(24)17(10-15(14)23)32-8-3-18(29)30/h9-10,13H,3-8,11-12H2,1-2H3,(H,29,30)
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n/an/an/an/a 2.70E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027931
PNG
(CHEMBL3344412)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCCC1 |r|
Show InChI InChI=1/C22H29ClFN5O4/c23-17-11-19(32-13-15(25)12-30)18(24)10-16(17)20-26-22(27-33-20)29-8-6-28(7-9-29)21(31)14-4-2-1-3-5-14/h10-11,14-15,30H,1-9,12-13,25H2/t15-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027932
PNG
(CHEMBL3344413)
Show SMILES CC(C)(C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](N)CO)cc1Cl)C(F)(F)F |r|
Show InChI InChI=1/C20H24ClF4N5O4/c1-19(2,20(23,24)25)17(32)29-3-5-30(6-4-29)18-27-16(34-28-18)12-7-14(22)15(8-13(12)21)33-10-11(26)9-31/h7-8,11,31H,3-6,9-10,26H2,1-2H3/t11-/s2
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n/an/an/an/a 4.70E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027933
PNG
(CHEMBL3344414)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1ccccc1 |r|
Show InChI InChI=1/C22H23ClFN5O4/c23-17-11-19(32-13-15(25)12-30)18(24)10-16(17)20-26-22(27-33-20)29-8-6-28(7-9-29)21(31)14-4-2-1-3-5-14/h1-5,10-11,15,30H,6-9,12-13,25H2/t15-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027934
PNG
(CHEMBL3344415)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O4/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-27-20(34-28-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027937
PNG
(CHEMBL3344418)
Show SMILES CCc1cccnc1C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](N)CO)cc1Cl |r|
Show InChI InChI=1/C23H26ClFN6O4/c1-2-14-4-3-5-27-20(14)22(33)30-6-8-31(9-7-30)23-28-21(35-29-23)16-10-18(25)19(11-17(16)24)34-13-15(26)12-32/h3-5,10-11,15,32H,2,6-9,12-13,26H2,1H3/t15-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027945
PNG
(CHEMBL3344426)
Show SMILES N[C@@H](CO)COc1c(Cl)cc(cc1Cl)-c1nc(no1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl3N5O4/c23-15-3-1-2-13(8-15)21(32)29-4-6-30(7-5-29)22-27-20(34-28-22)14-9-17(24)19(18(25)10-14)33-12-16(26)11-31/h1-3,8-10,16,31H,4-7,11-12,26H2/t16-/s2
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027925
PNG
(CHEMBL3344408)
Show SMILES CCC(C)(C)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCC(N)CO)cc1Cl
Show InChI InChI=1/C21H29ClFN5O4/c1-4-21(2,3)19(30)27-5-7-28(8-6-27)20-25-18(32-26-20)14-9-16(23)17(10-15(14)22)31-12-13(24)11-29/h9-10,13,29H,4-8,11-12,24H2,1-3H3
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n/an/an/an/a 46n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027926
PNG
(CHEMBL3344407)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCC1 |r|
Show InChI InChI=1/C20H25ClFN5O4/c21-15-9-17(30-11-13(23)10-28)16(22)8-14(15)18-24-20(25-31-18)27-6-4-26(5-7-27)19(29)12-2-1-3-12/h8-9,12-13,28H,1-7,10-11,23H2/t13-/s2
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n/an/an/an/a 17n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027943
PNG
(CHEMBL3344424)
Show SMILES N[C@@H](CO)COc1c(Cl)cc(cc1Cl)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C21H27Cl2N5O4/c22-16-9-14(10-17(23)18(16)31-12-15(24)11-29)19-25-21(26-32-19)28-7-5-27(6-8-28)20(30)13-3-1-2-4-13/h9-10,13,15,29H,1-8,11-12,24H2/t15-/s2
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n/an/an/an/a 1.60E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027953
PNG
(CHEMBL3344433)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCC(O)=O)cc1Cl
Show InChI InChI=1S/C21H24ClFN4O5/c1-21(2)9-12(10-21)19(30)26-3-5-27(6-4-26)20-24-18(32-25-20)13-7-15(23)16(8-14(13)22)31-11-17(28)29/h7-8,12H,3-6,9-11H2,1-2H3,(H,28,29)
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027927
PNG
(CHEMBL3344406)
Show SMILES N[C@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCC1 |r|
Show InChI InChI=1/C20H25ClFN5O4/c21-15-9-17(30-11-13(23)10-28)16(22)8-14(15)18-24-20(25-31-18)27-6-4-26(5-7-27)19(29)12-2-1-3-12/h8-9,12-13,28H,1-7,10-11,23H2/t13-/s2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50027939
PNG
(CHEMBL3344420)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nnc(s1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O3S/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-28-27-20(34-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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n/an/an/an/a 380n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P3 receptor expressed in human EDG3-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027934
PNG
(CHEMBL3344415)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl2FN5O4/c23-14-3-1-2-13(8-14)21(32)29-4-6-30(7-5-29)22-27-20(34-28-22)16-9-18(25)19(10-17(16)24)33-12-15(26)11-31/h1-3,8-10,15,31H,4-7,11-12,26H2/t15-/s2
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n/an/an/an/a 4.10n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027937
PNG
(CHEMBL3344418)
Show SMILES CCc1cccnc1C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](N)CO)cc1Cl |r|
Show InChI InChI=1/C23H26ClFN6O4/c1-2-14-4-3-5-27-20(14)22(33)30-6-8-31(9-7-30)23-28-21(35-29-23)16-10-18(25)19(11-17(16)24)34-13-15(26)12-32/h3-5,10-11,15,32H,2,6-9,12-13,26H2,1H3/t15-/s2
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n/an/an/an/a 5.30n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027941
PNG
(CHEMBL3344422)
Show SMILES N[C@@H](CO)COc1cc(Cl)c(cc1F)-c1noc(n1)C1CCN(CC1)C(=O)C1CCCC1 |r|
Show InChI InChI=1/C22H28ClFN4O4/c23-17-10-19(31-12-15(25)11-29)18(24)9-16(17)20-26-21(32-27-20)13-5-7-28(8-6-13)22(30)14-3-1-2-4-14/h9-10,13-15,29H,1-8,11-12,25H2/t15-/s2
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n/an/an/an/a 45n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027945
PNG
(CHEMBL3344426)
Show SMILES N[C@@H](CO)COc1c(Cl)cc(cc1Cl)-c1nc(no1)N1CCN(CC1)C(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C22H22Cl3N5O4/c23-15-3-1-2-13(8-15)21(32)29-4-6-30(7-5-29)22-27-20(34-28-22)14-9-17(24)19(18(25)10-14)33-12-16(26)11-31/h1-3,8-10,16,31H,4-7,11-12,26H2/t16-/s2
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n/an/an/an/a>5.40E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027947
PNG
(CHEMBL3344428)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OCCO)cc1Cl
Show InChI InChI=1S/C21H26ClFN4O4/c1-21(2)11-13(12-21)19(29)26-3-5-27(6-4-26)20-24-18(31-25-20)14-9-16(23)17(10-15(14)22)30-8-7-28/h9-10,13,28H,3-8,11-12H2,1-2H3
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n/an/an/an/a 910n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027949
PNG
(CHEMBL3344430)
Show SMILES CC1(C)CC(C1)C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](O)CO)cc1Cl |r|
Show InChI InChI=1/C22H28ClFN4O5/c1-22(2)9-13(10-22)20(31)27-3-5-28(6-4-27)21-25-19(33-26-21)15-7-17(24)18(8-16(15)23)32-12-14(30)11-29/h7-8,13-14,29-30H,3-6,9-12H2,1-2H3/t14-/s2
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n/an/an/an/a 1.10E+3n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027955
PNG
(CHEMBL3344435)
Show SMILES OC(=O)CCOc1cc(Cl)c(cc1F)-c1nc(no1)N1CCN(CC1)C(=O)C1CCCC1
Show InChI InChI=1S/C21H24ClFN4O5/c22-15-12-17(31-10-5-18(28)29)16(23)11-14(15)19-24-21(25-32-19)27-8-6-26(7-9-27)20(30)13-3-1-2-4-13/h11-13H,1-10H2,(H,28,29)
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n/an/an/an/a 240n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50027932
PNG
(CHEMBL3344413)
Show SMILES CC(C)(C(=O)N1CCN(CC1)c1noc(n1)-c1cc(F)c(OC[C@@H](N)CO)cc1Cl)C(F)(F)F |r|
Show InChI InChI=1/C20H24ClF4N5O4/c1-19(2,20(23,24)25)17(32)29-3-5-30(6-4-29)18-27-16(34-28-18)12-7-14(22)15(8-13(12)21)33-10-11(26)9-31/h7-8,11,31H,3-6,9-10,26H2,1-2H3/t11-/s2
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n/an/an/an/a 9.80n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Agonist activity at human S1P1 receptor expressed in human EDG1-bla U2OS cells after 18 hrs by beta-arrestin recruitment assay


Bioorg Med Chem Lett 24: 4807-11 (2014)


Article DOI: 10.1016/j.bmcl.2014.09.003
BindingDB Entry DOI: 10.7270/Q28C9XT7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%