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PubMed code 26291341

Compile data set for download or QSAR
Found 66 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
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50113978
PNG
(CHEMBL3605543)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccncc1
Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)22-16(24)11(2)23-27(25,26)13-6-8-21-9-7-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50114058
PNG
(CHEMBL3605528)
Show SMILES CCn1c(nc2cnccc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15-8-9-18-10-14(15)19-16(21)11(2)20-24(22,23)13-6-4-12(17)5-7-13/h4-11,20H,3H2,1-2H3
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n/an/a 230n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50113995
PNG
(CHEMBL3605542)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
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n/an/a 830n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50113995
PNG
(CHEMBL3605542)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
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n/an/a 830n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50114058
PNG
(CHEMBL3605528)
Show SMILES CCn1c(nc2cnccc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15-8-9-18-10-14(15)19-16(21)11(2)20-24(22,23)13-6-4-12(17)5-7-13/h4-11,20H,3H2,1-2H3
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n/an/a 910n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 3A5 (CYP3A5)


(Homo sapiens (Human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113981
PNG
(CHEMBL3605544)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cn(C)nc1C
Show InChI InChI=1S/C17H20F3N5O2S/c1-5-25-14-8-12(17(18,19)20)6-7-13(14)21-16(25)11(3)23-28(26,27)15-9-24(4)22-10(15)2/h6-9,11,23H,5H2,1-4H3/t11-/m1/s1
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n/an/an/an/a 1.00E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113985
PNG
(CHEMBL3605548)
Show SMILES CCCn1ncc(c1C)S(=O)(=O)N[C@H](C)c1nc2ccc(cc2n1CC)C(F)(F)F
Show InChI InChI=1S/C19H24F3N5O2S/c1-5-9-27-13(4)17(11-23-27)30(28,29)25-12(3)18-24-15-8-7-14(19(20,21)22)10-16(15)26(18)6-2/h7-8,10-12,25H,5-6,9H2,1-4H3/t12-/m1/s1
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n/an/an/an/a 800n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113988
PNG
(CHEMBL3603858)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cnc(C)n1C
Show InChI InChI=1S/C17H20F3N5O2S/c1-5-25-14-8-12(17(18,19)20)6-7-13(14)22-16(25)10(2)23-28(26,27)15-9-21-11(3)24(15)4/h6-10,23H,5H2,1-4H3/t10-/m1/s1
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n/an/an/an/a 650n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113990
PNG
(CHEMBL3605552)
Show SMILES CCn1c(nc2cnccc12)[C@@H](C)NS(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H17N5O2S/c1-3-22-16-8-9-19-11-15(16)20-17(22)12(2)21-25(23,24)14-6-4-13(10-18)5-7-14/h4-9,11-12,21H,3H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 34n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113994
PNG
(CHEMBL3605556)
Show SMILES CCn1c(nc2cnc(OC)cc12)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H18N6O3S/c1-4-23-15-7-16(26-3)20-10-14(15)21-17(23)11(2)22-27(24,25)13-6-5-12(8-18)19-9-13/h5-7,9-11,22H,4H2,1-3H3/t11-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113979
PNG
(CHEMBL3605558)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C19H20N6O2S/c1-3-25-18-8-16(13-4-5-13)22-11-17(18)23-19(25)12(2)24-28(26,27)15-7-6-14(9-20)21-10-15/h6-8,10-13,24H,3-5H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114018
PNG
(CHEMBL3605517)
Show SMILES CCn1c(nc2cc(F)c(Cl)cc12)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H16Cl2FN3O2S/c1-3-23-16-8-13(19)14(20)9-15(16)21-17(23)10(2)22-26(24,25)12-6-4-11(18)5-7-12/h4-10,22H,3H2,1-2H3/t10-/m1/s1
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n/an/an/an/a 1n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114052
PNG
(CHEMBL3605515)
Show SMILES CCn1c(nc2ccc(OC)cc12)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN3O3S/c1-4-22-17-11-14(25-3)7-10-16(17)20-18(22)12(2)21-26(23,24)15-8-5-13(19)6-9-15/h5-12,21H,4H2,1-3H3/t12-/m1/s1
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n/an/an/an/a 9n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114055
PNG
(CHEMBL3605525)
Show SMILES CCn1c(nc2cccc(Cl)c12)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H17Cl2N3O2S/c1-3-22-16-14(19)5-4-6-15(16)20-17(22)11(2)21-25(23,24)13-9-7-12(18)8-10-13/h4-11,21H,3H2,1-2H3/t11-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113989
PNG
(CHEMBL3605551)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cnc(NC(C)=O)s1
Show InChI InChI=1S/C17H18F3N5O3S2/c1-4-25-13-7-11(17(18,19)20)5-6-12(13)23-15(25)9(2)24-30(27,28)14-8-21-16(29-14)22-10(3)26/h5-9,24H,4H2,1-3H3,(H,21,22,26)/t9-/m1/s1
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n/an/an/an/a 2.20E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114017
PNG
(CHEMBL3605518)
Show SMILES CCn1c(nc2cc(ccc12)C#N)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClN4O2S/c1-3-23-17-9-4-13(11-20)10-16(17)21-18(23)12(2)22-26(24,25)15-7-5-14(19)6-8-15/h4-10,12,22H,3H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 130n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114054
PNG
(CHEMBL3605524)
Show SMILES CCn1c(nc2ccc(cc12)S(C)(=O)=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN3O4S2/c1-4-22-17-11-15(27(3,23)24)9-10-16(17)20-18(22)12(2)21-28(25,26)14-7-5-13(19)6-8-14/h5-12,21H,4H2,1-3H3/t12-/m1/s1
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n/an/an/an/a 1.84E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114068
PNG
(CHEMBL3605538)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(NC(C)=O)c(C)c1
Show InChI InChI=1S/C21H23F3N4O3S/c1-5-28-19-11-15(21(22,23)24)6-8-18(19)26-20(28)13(3)27-32(30,31)16-7-9-17(12(2)10-16)25-14(4)29/h6-11,13,27H,5H2,1-4H3,(H,25,29)/t13-/m1/s1
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n/an/an/an/a 1.24E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113984
PNG
(CHEMBL3605547)
Show SMILES CCn1ncc(c1C)S(=O)(=O)N[C@H](C)c1nc2ccc(cc2n1CC)C(F)(F)F
Show InChI InChI=1S/C18H22F3N5O2S/c1-5-25-15-9-13(18(19,20)21)7-8-14(15)23-17(25)11(3)24-29(27,28)16-10-22-26(6-2)12(16)4/h7-11,24H,5-6H2,1-4H3/t11-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113986
PNG
(CHEMBL3605549)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cnn(C(C)C)c1C
Show InChI InChI=1S/C19H24F3N5O2S/c1-6-26-16-9-14(19(20,21)22)7-8-15(16)24-18(26)12(4)25-30(28,29)17-10-23-27(11(2)3)13(17)5/h7-12,25H,6H2,1-5H3/t12-/m1/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113993
PNG
(CHEMBL3605555)
Show SMILES CCn1c(nc2cnc(cc12)C1CC1)[C@@H](C)NS(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H21N5O2S/c1-3-25-19-10-17(15-6-7-15)22-12-18(19)23-20(25)13(2)24-28(26,27)16-8-4-14(11-21)5-9-16/h4-5,8-10,12-13,15,24H,3,6-7H2,1-2H3/t13-/m1/s1
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n/an/an/an/a 6n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113996
PNG
(CHEMBL3605541)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccccn1
Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-14-10-12(17(18,19)20)7-8-13(14)22-16(24)11(2)23-27(25,26)15-6-4-5-9-21-15/h4-11,23H,3H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 9.20E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114001
PNG
(CHEMBL3605521)
Show SMILES CCn1c(nc2cc(ccc12)C(N)=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H19ClN4O3S/c1-3-23-16-9-4-12(17(20)24)10-15(16)21-18(23)11(2)22-27(25,26)14-7-5-13(19)6-8-14/h4-11,22H,3H2,1-2H3,(H2,20,24)/t11-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114057
PNG
(CHEMBL3605527)
Show SMILES CCn1c(nc2ccncc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15-10-18-9-8-14(15)19-16(21)11(2)20-24(22,23)13-6-4-12(17)5-7-13/h4-11,20H,3H2,1-2H3
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n/an/an/an/a 1.17E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114061
PNG
(CHEMBL3605531)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)C1CCCC1
Show InChI InChI=1S/C17H22F3N3O2S/c1-3-23-15-10-12(17(18,19)20)8-9-14(15)21-16(23)11(2)22-26(24,25)13-6-4-5-7-13/h8-11,13,22H,3-7H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 1.80E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114062
PNG
(CHEMBL3605532)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H18F3N3O2S/c1-3-24-16-11-13(18(19,20)21)9-10-15(16)22-17(24)12(2)23-27(25,26)14-7-5-4-6-8-14/h4-12,23H,3H2,1-2H3/t12-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114064
PNG
(CHEMBL3605534)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C19H20F3N3O2S/c1-4-25-17-11-14(19(20,21)22)7-10-16(17)23-18(25)13(3)24-28(26,27)15-8-5-12(2)6-9-15/h5-11,13,24H,4H2,1-3H3/t13-/m1/s1
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n/an/an/an/a 24n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114067
PNG
(CHEMBL3605537)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccc(c1)C#N
Show InChI InChI=1S/C19H17F3N4O2S/c1-3-26-17-10-14(19(20,21)22)7-8-16(17)24-18(26)12(2)25-29(27,28)15-6-4-5-13(9-15)11-23/h4-10,12,25H,3H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 57n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113991
PNG
(CHEMBL3605553)
Show SMILES CCn1c(nc2cnc(OC)cc12)[C@@H](C)NS(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O3S/c1-4-23-16-9-17(26-3)20-11-15(16)21-18(23)12(2)22-27(24,25)14-7-5-13(10-19)6-8-14/h5-9,11-12,22H,4H2,1-3H3/t12-/m1/s1
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n/an/an/an/a 9n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113980
PNG
(CHEMBL3605557)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(nc1)C#N
Show InChI InChI=1S/C17H15F3N6O2S/c1-3-26-14-6-15(17(18,19)20)23-9-13(14)24-16(26)10(2)25-29(27,28)12-5-4-11(7-21)22-8-12/h4-6,8-10,25H,3H2,1-2H3/t10-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114012
PNG
(CHEMBL3605519)
Show SMILES CCn1c(nc2cc(CO)ccc12)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN3O3S/c1-3-22-17-9-4-13(11-23)10-16(17)20-18(22)12(2)21-26(24,25)15-7-5-14(19)6-8-15/h4-10,12,21,23H,3,11H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 180n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50069638
PNG
(CHEMBL3402546)
Show SMILES CCc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC
Show InChI InChI=1S/C14H19ClN4O2S/c1-4-13-16-17-14(19(13)5-2)10(3)18-22(20,21)12-8-6-11(15)7-9-12/h6-10,18H,4-5H2,1-3H3/t10-/m1/s1
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n/an/an/an/a 250n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114058
PNG
(CHEMBL3605528)
Show SMILES CCn1c(nc2cnccc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15-8-9-18-10-14(15)19-16(21)11(2)20-24(22,23)13-6-4-12(17)5-7-13/h4-11,20H,3H2,1-2H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114066
PNG
(CHEMBL3605536)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C18H17ClF3N3O2S/c1-3-25-16-9-12(18(20,21)22)7-8-15(16)23-17(25)11(2)24-28(26,27)14-6-4-5-13(19)10-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114069
PNG
(CHEMBL3605539)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C22H26F3N3O2S/c1-5-28-20-13-17(22(23,24)25)8-11-19(20)26-21(28)15(4)27-31(29,30)18-9-6-16(7-10-18)12-14(2)3/h6-11,13-15,27H,5,12H2,1-4H3/t15-/m1/s1
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n/an/an/an/a 1.80E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113983
PNG
(CHEMBL3605546)
Show SMILES CCn1cc(cn1)S(=O)(=O)N[C@H](C)c1nc2ccc(cc2n1CC)C(F)(F)F
Show InChI InChI=1S/C17H20F3N5O2S/c1-4-24-10-13(9-21-24)28(26,27)23-11(3)16-22-14-7-6-12(17(18,19)20)8-15(14)25(16)5-2/h6-11,23H,4-5H2,1-3H3/t11-/m1/s1
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n/an/an/an/a 590n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113987
PNG
(CHEMBL3605550)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cn(C)c(C)n1
Show InChI InChI=1S/C17H20F3N5O2S/c1-5-25-14-8-12(17(18,19)20)6-7-13(14)22-16(25)10(2)23-28(26,27)15-9-24(4)11(3)21-15/h6-10,23H,5H2,1-4H3/t10-/m1/s1
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n/an/an/an/a 4.00E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113997
PNG
(CHEMBL3605523)
Show SMILES CCn1c(nc2cc(ccc12)N1CCOCC1)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H25ClN4O3S/c1-3-26-20-9-6-17(25-10-12-29-13-11-25)14-19(20)23-21(26)15(2)24-30(27,28)18-7-4-16(22)5-8-18/h4-9,14-15,24H,3,10-13H2,1-2H3/t15-/m1/s1
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n/an/an/an/a 2.42E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114051
PNG
(CHEMBL3605516)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClF3N3O2S/c1-3-25-16-10-12(18(20,21)22)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(19)6-8-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 5n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113982
PNG
(CHEMBL3605545)
Show SMILES CCCn1cc(c(C)n1)S(=O)(=O)N[C@H](C)c1nc2ccc(cc2n1CC)C(F)(F)F
Show InChI InChI=1S/C19H24F3N5O2S/c1-5-9-26-11-17(12(3)24-26)30(28,29)25-13(4)18-23-15-8-7-14(19(20,21)22)10-16(15)27(18)6-2/h7-8,10-11,13,25H,5-6,9H2,1-4H3/t13-/m1/s1
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n/an/an/an/a 420n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113998
PNG
(CHEMBL3605522)
Show SMILES CCn1c(nc2ccc(CN(C)C)cc12)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H25ClN4O2S/c1-5-25-19-12-15(13-24(3)4)6-11-18(19)22-20(25)14(2)23-28(26,27)17-9-7-16(21)8-10-17/h6-12,14,23H,5,13H2,1-4H3/t14-/m1/s1
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n/an/an/an/a 2.35E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114056
PNG
(CHEMBL3605526)
Show SMILES CCn1c(nc2cccnc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-15(19-14-5-4-10-18-16(14)21)11(2)20-24(22,23)13-8-6-12(17)7-9-13/h4-11,20H,3H2,1-2H3
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n/an/an/an/a 2.34E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114059
PNG
(CHEMBL3605529)
Show SMILES CCn1c(nc2ncccc12)C(C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H17ClN4O2S/c1-3-21-14-5-4-10-18-15(14)19-16(21)11(2)20-24(22,23)13-8-6-12(17)7-9-13/h4-11,20H,3H2,1-2H3
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114063
PNG
(CHEMBL3605533)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C18H17F4N3O2S/c1-3-25-16-10-12(18(20,21)22)4-9-15(16)23-17(25)11(2)24-28(26,27)14-7-5-13(19)6-8-14/h4-11,24H,3H2,1-2H3/t11-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113978
PNG
(CHEMBL3605543)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccncc1
Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)22-16(24)11(2)23-27(25,26)13-6-8-21-9-7-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 26n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113995
PNG
(CHEMBL3605542)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1cccnc1
Show InChI InChI=1S/C17H17F3N4O2S/c1-3-24-15-9-12(17(18,19)20)6-7-14(15)22-16(24)11(2)23-27(25,26)13-5-4-8-21-10-13/h4-11,23H,3H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 30n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114002
PNG
(CHEMBL3605520)
Show SMILES CCn1c(nc2ccc(CO)cc12)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN3O3S/c1-3-22-17-10-13(11-23)4-9-16(17)20-18(22)12(2)21-26(24,25)15-7-5-14(19)6-8-15/h4-10,12,21,23H,3,11H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 5n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114053
PNG
(CHEMBL3605514)
Show SMILES CCn1c(nc2ccccc12)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H18ClN3O2S/c1-3-21-16-7-5-4-6-15(16)19-17(21)12(2)20-24(22,23)14-10-8-13(18)9-11-14/h4-12,20H,3H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 50n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114060
PNG
(CHEMBL3605530)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C15H18F3N3O2S/c1-3-21-13-8-10(15(16,17)18)4-7-12(13)19-14(21)9(2)20-24(22,23)11-5-6-11/h4,7-9,11,20H,3,5-6H2,1-2H3/t9-/m1/s1
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n/an/an/an/a 9.00E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50113992
PNG
(CHEMBL3605554)
Show SMILES CCn1c(nc2cnc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C18H16F3N5O2S/c1-3-26-15-8-16(18(19,20)21)23-10-14(15)24-17(26)11(2)25-29(27,28)13-6-4-12(9-22)5-7-13/h4-8,10-11,25H,3H2,1-2H3/t11-/m1/s1
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n/an/an/an/a 3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114065
PNG
(CHEMBL3605535)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C19H17F3N4O2S/c1-3-26-17-10-14(19(20,21)22)6-9-16(17)24-18(26)12(2)25-29(27,28)15-7-4-13(11-23)5-8-15/h4-10,12,25H,3H2,1-2H3/t12-/m1/s1
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n/an/an/an/a 12n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor


(Homo sapiens (Human))
BDBM50114070
PNG
(CHEMBL3605540)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1c(F)cc(F)cc1F
Show InChI InChI=1S/C18H15F6N3O2S/c1-3-27-15-6-10(18(22,23)24)4-5-14(15)25-17(27)9(2)26-30(28,29)16-12(20)7-11(19)8-13(16)21/h4-9,26H,3H2,1-2H3/t9-/m1/s1
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n/an/an/an/a 240n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor expressed in human U2OS cells co-expressing GFP assessed as inhibition of S1P-induced receptor transl...


J Med Chem 58: 7057-75 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01078
BindingDB Entry DOI: 10.7270/Q2Z89F6J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%