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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50019346   
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 3


(Homo sapiens (Human))
BDBM50203772
PNG
((E)-5-[1-(4-cetyloxy-3-methoxyphenyl)-1-phenylmeth...)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1OC)C(=N\NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\c1ccccc1
Show InChI InChI=1S/C38H50N2O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-34-23-22-30(28-35(34)47-2)36(29-20-17-16-18-21-29)39-40-49(45,46)33-26-31(37(41)42)25-32(27-33)38(43)44/h16-18,20-23,25-28,40H,3-15,19,24H2,1-2H3,(H,41,42)(H,43,44)/b39-36+
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n/an/a 2.96E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50411244
PNG
(CHEMBL2113260)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1OC)C(=N\NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\N1CCCCC1
Show InChI InChI=1S/C37H55N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-33-21-20-29(28-34(33)47-2)35(40-22-17-16-18-23-40)38-39-49(45,46)32-26-30(36(41)42)25-31(27-32)37(43)44/h20-21,25-28,39H,3-19,22-24H2,1-2H3,(H,41,42)(H,43,44)/b38-35-
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n/an/a 3.44E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203775
PNG
((Z)-5-[1-(4-cetyloxy-3-methoxyphenyl)-1-phenylmeth...)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1OC)C(=N/NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\c1ccccc1
Show InChI InChI=1S/C38H50N2O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-34-23-22-30(28-35(34)47-2)36(29-20-17-16-18-21-29)39-40-49(45,46)33-26-31(37(41)42)25-32(27-33)38(43)44/h16-18,20-23,25-28,40H,3-15,19,24H2,1-2H3,(H,41,42)(H,43,44)/b39-36-
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n/an/a 3.57E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203771
PNG
(5-(4-carboxy-2-(2,4-dioxo-4-(4-stearamidophenyl)bu...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)CC(=O)Cc1cc(ccc1Oc1cc(cc(c1)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C43H53NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-40(47)44-35-21-18-30(19-22-35)38(46)29-36(45)26-32-24-31(41(48)49)20-23-39(32)54-37-27-33(42(50)51)25-34(28-37)43(52)53/h18-25,27-28H,2-17,26,29H2,1H3,(H,44,47)(H,48,49)(H,50,51)(H,52,53)
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n/an/a 3.59E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50203775
PNG
((Z)-5-[1-(4-cetyloxy-3-methoxyphenyl)-1-phenylmeth...)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1OC)C(=N/NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\c1ccccc1
Show InChI InChI=1S/C38H50N2O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-34-23-22-30(28-35(34)47-2)36(29-20-17-16-18-21-29)39-40-49(45,46)33-26-31(37(41)42)25-32(27-33)38(43)44/h16-18,20-23,25-28,40H,3-15,19,24H2,1-2H3,(H,41,42)(H,43,44)/b39-36-
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n/an/a 4.28E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203773
PNG
(5-(4-carboxy-2-(4-(4-(heptadecylamino)phenyl)-2,4-...)
Show SMILES CCCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)CC(=O)Cc1cc(ccc1Oc1cc(cc(c1)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H53NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-43-35-20-17-30(18-21-35)38(45)29-36(44)26-32-24-31(40(46)47)19-22-39(32)52-37-27-33(41(48)49)25-34(28-37)42(50)51/h17-22,24-25,27-28,43H,2-16,23,26,29H2,1H3,(H,46,47)(H,48,49)(H,50,51)
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n/an/a 4.60E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50411244
PNG
(CHEMBL2113260)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1OC)C(=N\NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\N1CCCCC1
Show InChI InChI=1S/C37H55N3O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-33-21-20-29(28-34(33)47-2)35(40-22-17-16-18-23-40)38-39-49(45,46)32-26-30(36(41)42)25-31(27-32)37(43)44/h20-21,25-28,39H,3-19,22-24H2,1-2H3,(H,41,42)(H,43,44)/b38-35-
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n/an/a 6.18E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50203772
PNG
((E)-5-[1-(4-cetyloxy-3-methoxyphenyl)-1-phenylmeth...)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1OC)C(=N\NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\c1ccccc1
Show InChI InChI=1S/C38H50N2O8S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-48-34-23-22-30(28-35(34)47-2)36(29-20-17-16-18-21-29)39-40-49(45,46)33-26-31(37(41)42)25-32(27-33)38(43)44/h16-18,20-23,25-28,40H,3-15,19,24H2,1-2H3,(H,41,42)(H,43,44)/b39-36+
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n/an/a 6.64E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P1 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203778
PNG
(2-(hexadecyloxy)-5-sulfobenzoic acid | CHEMBL38725...)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1C(O)=O)S(O)(=O)=O
Show InChI InChI=1S/C23H38O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-29-22-17-16-20(30(26,27)28)19-21(22)23(24)25/h16-17,19H,2-15,18H2,1H3,(H,24,25)(H,26,27,28)
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n/an/a 8.75E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203764
PNG
((4R)-2-(3-heptylphenyl)thiazolidine-4-carboxylic a...)
Show SMILES CCCCCCCc1cccc(c1)C1N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C17H25NO2S/c1-2-3-4-5-6-8-13-9-7-10-14(11-13)16-18-15(12-21-16)17(19)20/h7,9-11,15-16,18H,2-6,8,12H2,1H3,(H,19,20)/t15-,16?/m0/s1
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n/an/a 9.70E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203765
PNG
((E)-5-[1-(4-cetyloxyphenyl)-1-phenylmethylene]sulf...)
Show SMILES CCCCCCCCCCCCCCCCOc1ccc(cc1)C(=N\NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\c1ccccc1
Show InChI InChI=1S/C37H48N2O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-25-46-33-23-21-30(22-24-33)35(29-19-16-15-17-20-29)38-39-47(44,45)34-27-31(36(40)41)26-32(28-34)37(42)43/h15-17,19-24,26-28,39H,2-14,18,25H2,1H3,(H,40,41)(H,42,43)/b38-35+
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n/an/a 9.74E+3n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203777
PNG
((E)-5-[1-(4-octyloxy-3-methoxyphenyl)-1-phenylmeth...)
Show SMILES CCCCCCCCOc1ccc(cc1OC)C(=N\NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\c1ccccc1
Show InChI InChI=1S/C30H34N2O8S/c1-3-4-5-6-7-11-16-40-26-15-14-22(20-27(26)39-2)28(21-12-9-8-10-13-21)31-32-41(37,38)25-18-23(29(33)34)17-24(19-25)30(35)36/h8-10,12-15,17-20,32H,3-7,11,16H2,1-2H3,(H,33,34)(H,35,36)/b31-28+
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n/an/a 1.14E+4n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203774
PNG
((4R)-2-undecylthiazolidine-4-carboxylic acid | CHE...)
Show SMILES CCCCCCCCCCCC1N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/t13-,14?/m0/s1
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n/an/a 1.16E+4n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203767
PNG
((4R)-2-(4-heptylphenyl)thiazolidine-4-carboxylic a...)
Show SMILES CCCCCCCc1ccc(cc1)C1N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C17H25NO2S/c1-2-3-4-5-6-7-13-8-10-14(11-9-13)16-18-15(12-21-16)17(19)20/h8-11,15-16,18H,2-7,12H2,1H3,(H,19,20)/t15-,16?/m0/s1
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n/an/a 1.31E+4n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203776
PNG
((Z)-5-[1-(4-octyloxy-3-methoxyphenyl)-1-phenylmeth...)
Show SMILES CCCCCCCCOc1ccc(cc1OC)C(=N/NS(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O)\c1ccccc1
Show InChI InChI=1S/C30H34N2O8S/c1-3-4-5-6-7-11-16-40-26-15-14-22(20-27(26)39-2)28(21-12-9-8-10-13-21)31-32-41(37,38)25-18-23(29(33)34)17-24(19-25)30(35)36/h8-10,12-15,17-20,32H,3-7,11,16H2,1-2H3,(H,33,34)(H,35,36)/b31-28-
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n/an/a 1.32E+4n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203770
PNG
((4R)-2-decylthiazolidine-4-carboxylic acid | CHEMB...)
Show SMILES CCCCCCCCCCC1N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-10-13-15-12(11-18-13)14(16)17/h12-13,15H,2-11H2,1H3,(H,16,17)/t12-,13?/m0/s1
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n/an/a 1.57E+4n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203769
PNG
((4R)-2-(3-nonylphenyl)thiazolidine-4-carboxylic ac...)
Show SMILES CCCCCCCCCc1cccc(c1)C1N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C19H29NO2S/c1-2-3-4-5-6-7-8-10-15-11-9-12-16(13-15)18-20-17(14-23-18)19(21)22/h9,11-13,17-18,20H,2-8,10,14H2,1H3,(H,21,22)/t17-,18?/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50203766
PNG
((4R)-2-(3-((4-chloro-2-isopropyl-6-methylphenoxy)m...)
Show SMILES COc1ccc(cc1COc1c(C)cc(Cl)cc1C(C)C)C1N[C@@H](CS1)C(O)=O
Show InChI InChI=1S/C22H26ClNO4S/c1-12(2)17-9-16(23)7-13(3)20(17)28-10-15-8-14(5-6-19(15)27-4)21-24-18(11-29-21)22(25)26/h5-9,12,18,21,24H,10-11H2,1-4H3,(H,25,26)/t18-,21?/m0/s1
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UniChem
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n/an/a>2.00E+4n/an/an/an/an/an/a



TOA EIYO Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human S1P3 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells


J Med Chem 50: 442-54 (2007)


Article DOI: 10.1021/jm060834d
BindingDB Entry DOI: 10.7270/Q2NG4Q84
More data for this
Ligand-Target Pair