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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50045315   
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
Lysophosphatidic acid receptor 3 (LPAR3)


(Homo sapiens (Human))
BDBM50056345
PNG
(CHEMBL3322500)
Show SMILES OC(=O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
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n/an/a 6.60E+3n/an/an/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Antagonist activity at human LPA3 expressed in LPA1xLPA2 double knockout mouse MEF cells assessed as reduction in LP18:1-induced calcium mobilization...


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056350
PNG
(CHEMBL3322508)
Show SMILES OC(=O)c1cc(Br)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C23H19BrN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
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n/an/an/an/a 60n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056344
PNG
(CHEMBL3322514)
Show SMILES OC(=O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C23H19ClN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
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n/an/an/an/a 5.10n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM50148348
PNG
((R)-Octadec-9-enoic acid 2-hydroxy-3-phosphonooxy-...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Show InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
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n/an/an/an/a 350n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA1 expressed in LPA1xLPA2 double knockout mouse MEF cells up to 10 uM by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 3 (LPAR3)


(Homo sapiens (Human))
BDBM50148348
PNG
((R)-Octadec-9-enoic acid 2-hydroxy-3-phosphonooxy-...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Show InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
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n/an/an/an/a 830n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA3 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 4


(Mus musculus)
BDBM50148348
PNG
((R)-Octadec-9-enoic acid 2-hydroxy-3-phosphonooxy-...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Show InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
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n/an/an/an/a 260n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at mouse LPA4 expressed in CHO cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 5 (LPA5)


(Homo sapiens (Human))
BDBM50148348
PNG
((R)-Octadec-9-enoic acid 2-hydroxy-3-phosphonooxy-...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Show InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
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n/an/an/an/a 510n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at FLAG-tagged human LPA5 expressed in rat B103 cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50148348
PNG
((R)-Octadec-9-enoic acid 2-hydroxy-3-phosphonooxy-...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(O)=O
Show InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1
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n/an/an/an/a 2n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056345
PNG
(CHEMBL3322500)
Show SMILES OC(=O)c1ccccc1SCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
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n/an/an/an/a 3.30E+3n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056346
PNG
(CHEMBL3322501)
Show SMILES OC(=O)c1ccccc1S(=O)(=O)NCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C22H18N2O6S/c25-20-16-9-3-6-14-7-4-10-17(19(14)16)21(26)24(20)13-5-12-23-31(29,30)18-11-2-1-8-15(18)22(27)28/h1-4,6-11,23H,5,12-13H2,(H,27,28)
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n/an/an/an/a 2.16E+3n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056347
PNG
(CHEMBL3322502)
Show SMILES OC(=O)c1ccccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C23H20N2O6S/c26-21-17-10-5-7-15-8-6-11-18(20(15)17)22(27)25(21)14-4-3-13-24-32(30,31)19-12-2-1-9-16(19)23(28)29/h1-2,5-12,24H,3-4,13-14H2,(H,28,29)
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n/an/an/an/a 110n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056348
PNG
(CHEMBL3322503)
Show SMILES OC(=O)c1ccccc1S(=O)(=O)NCCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C24H22N2O6S/c27-22-18-11-6-8-16-9-7-12-19(21(16)18)23(28)26(22)15-5-1-4-14-25-33(31,32)20-13-3-2-10-17(20)24(29)30/h2-3,6-13,25H,1,4-5,14-15H2,(H,29,30)
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n/an/an/an/a 1.42E+3n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056349
PNG
(CHEMBL3322507)
Show SMILES OC(=O)c1ccc(Br)cc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C23H19BrN2O6S/c24-15-9-10-16(23(29)30)19(13-15)33(31,32)25-11-1-2-12-26-21(27)17-7-3-5-14-6-4-8-18(20(14)17)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
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n/an/an/an/a 50n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056342
PNG
(CHEMBL3322509)
Show SMILES OC(=O)c1ccc2C(=O)N(CCCCN3C(=O)c4cccc5cccc(C3=O)c45)S(=O)(=O)c2c1
Show InChI InChI=1S/C24H18N2O7S/c27-21-17-7-3-5-14-6-4-8-18(20(14)17)22(28)25(21)11-1-2-12-26-23(29)16-10-9-15(24(30)31)13-19(16)34(26,32)33/h3-10,13H,1-2,11-12H2,(H,30,31)
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n/an/an/an/a 3.60E+3n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor Edg-4


(Homo sapiens)
BDBM50056343
PNG
(CHEMBL3322513)
Show SMILES OC(=O)c1cc(F)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(C1=O)c23
Show InChI InChI=1S/C23H19FN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
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n/an/an/an/a 1.5n/an/an/an/a



The University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Agonist activity at human LPA2 expressed in LPA1xLPA2 double knockout mouse MEF cells by Fura-2AM dye based Ca2+ mobilization assay


J Med Chem 57: 7136-40 (2014)


Article DOI: 10.1021/jm5007116
BindingDB Entry DOI: 10.7270/Q22V2HS4
More data for this
Ligand-Target Pair