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Compile Data Set for Download or QSAR

Found 97 hits with Last Name = 'debenham' and Initial = 'sd'   
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
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244702
PNG
((S)-2-(2-chloro-5-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(Cl)c(O[C@@H](C)C(O)=O)c2)c2nc(OC)ccc12 |r|
Show InChI InChI=1S/C27H25ClN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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n/an/a<1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244556
PNG
((2S)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244700
PNG
((S)-2-(2-fluoro-5-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(O)=O)c2)c2nc(OC)ccc12 |r|
Show InChI InChI=1S/C27H25FN2O6/c1-15-24(25(31)18-6-8-19(34-3)9-7-18)20-10-12-23(35-4)29-26(20)30(15)14-17-5-11-21(28)22(13-17)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244701
PNG
((S)-2-(4-chloro-3-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2Cl)c2nc(OC)ccc12 |r|
Show InChI InChI=1S/C27H25ClN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244699
PNG
((S)-2-(4-fluoro-3-((6-methoxy-3-(4-methoxybenzoyl)...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2nc(OC)ccc12 |r|
Show InChI InChI=1S/C27H25FN2O6/c1-15-24(25(31)17-5-7-19(34-3)8-6-17)21-10-12-23(35-4)29-26(21)30(15)14-18-13-20(9-11-22(18)28)36-16(2)27(32)33/h5-13,16H,14H2,1-4H3,(H,32,33)/t16-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244748
PNG
((S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-6-fluoro-2...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(F)nc23)ccc1Cl)C(O)=O |r|
Show InChI InChI=1S/C24H19Cl2FN2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244750
PNG
((S)-2-(2-chloro-5-((6-chloro-3-(4-chlorophenoxy)-2...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(Cl)nc23)ccc1Cl)C(O)=O |r|
Show InChI InChI=1S/C24H19Cl3N2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244657
PNG
((S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2,6-dimet...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2nc(C)ccc12 |r|
Show InChI InChI=1S/C27H25FN2O5/c1-15-5-11-22-24(25(31)18-6-8-20(34-4)9-7-18)16(2)30(26(22)29-15)14-19-13-21(10-12-23(19)28)35-17(3)27(32)33/h5-13,17H,14H2,1-4H3,(H,32,33)/t17-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244609
PNG
((S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2-methyl-...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2ncccc12 |r|
Show InChI InChI=1S/C26H23FN2O5/c1-15-23(24(30)17-6-8-19(33-3)9-7-17)21-5-4-12-28-25(21)29(15)14-18-13-20(10-11-22(18)27)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244610
PNG
((S)-2-(2-fluoro-5-((3-(4-methoxybenzoyl)-2-methyl-...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(O)=O)c2)c2ncccc12 |r|
Show InChI InChI=1S/C26H23FN2O5/c1-15-23(24(30)18-7-9-19(33-3)10-8-18)20-5-4-12-28-25(20)29(15)14-17-6-11-21(27)22(13-17)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244747
PNG
((S)-2-(4-chloro-3-((3-(4-chlorophenoxy)-6-fluoro-2...)
Show SMILES C[C@H](Oc1ccc(Cl)c(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(F)nc23)c1)C(O)=O |r|
Show InChI InChI=1S/C24H19Cl2FN2O4/c1-13-22(33-17-5-3-16(25)4-6-17)19-8-10-21(27)28-23(19)29(13)12-15-11-18(7-9-20(15)26)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244656
PNG
((S)-2-(3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-py...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2nc(C)ccc12 |r|
Show InChI InChI=1S/C27H26N2O5/c1-16-8-13-23-24(25(30)20-9-11-21(33-4)12-10-20)17(2)29(26(23)28-16)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244808
PNG
((S)-2-(2-chloro-5-((3-(4-chlorophenoxy)-2-methyl-6...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(nc23)C(F)(F)F)ccc1Cl)C(O)=O |r|
Show InChI InChI=1S/C25H19Cl2F3N2O4/c1-13-22(36-17-6-4-16(26)5-7-17)18-8-10-21(25(28,29)30)31-23(18)32(13)12-15-3-9-19(27)20(11-15)35-14(2)24(33)34/h3-11,14H,12H2,1-2H3,(H,33,34)/t14-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244749
PNG
((S)-2-(5-((3-(4-chlorophenoxy)-6-fluoro-2-methyl-1...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3ccc(F)nc23)ccc1F)C(O)=O |r|
Show InChI InChI=1S/C24H19ClF2N2O4/c1-13-22(33-17-6-4-16(25)5-7-17)18-8-10-21(27)28-23(18)29(13)12-15-3-9-19(26)20(11-15)32-14(2)24(30)31/h3-11,14H,12H2,1-2H3,(H,30,31)/t14-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244611
PNG
((S)-2-(4-chloro-3-((3-(4-chlorophenoxy)-2-methyl-1...)
Show SMILES C[C@H](Oc1ccc(Cl)c(Cn2c(C)c(Oc3ccc(Cl)cc3)c3cccnc23)c1)C(O)=O |r|
Show InChI InChI=1S/C24H20Cl2N2O4/c1-14-22(32-18-7-5-17(25)6-8-18)20-4-3-11-27-23(20)28(14)13-16-12-19(9-10-21(16)26)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244654
PNG
((S)-2-(3-((3-(4-chlorophenoxy)-2-methyl-1H-pyrrolo...)
Show SMILES C[C@H](Oc1ccc(F)c(Cn2c(C)c(Oc3ccc(Cl)cc3)c3cccnc23)c1)C(O)=O |r|
Show InChI InChI=1S/C24H20ClFN2O4/c1-14-22(32-18-7-5-17(25)6-8-18)20-4-3-11-27-23(20)28(14)13-16-12-19(9-10-21(16)26)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244608
PNG
((S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrol...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2ncccc12 |r|
Show InChI InChI=1S/C26H24N2O5/c1-16-23(24(29)19-9-11-20(32-3)12-10-19)22-8-5-13-27-25(22)28(16)15-18-6-4-7-21(14-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244655
PNG
((S)-2-(5-((3-(4-chlorophenoxy)-2-methyl-1H-pyrrolo...)
Show SMILES C[C@H](Oc1cc(Cn2c(C)c(Oc3ccc(Cl)cc3)c3cccnc23)ccc1F)C(O)=O |r|
Show InChI InChI=1S/C24H20ClFN2O4/c1-14-22(32-18-8-6-17(25)7-9-18)19-4-3-11-27-23(19)28(14)13-16-5-10-20(26)21(12-16)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
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n/an/a 106n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from tachykinin NK2 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50244557
PNG
((R)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrol...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cccc(O[C@H](C)C(O)=O)c2)c2ncccc12 |r|
Show InChI InChI=1S/C26H24N2O5/c1-16-23(24(29)19-9-11-20(32-3)12-10-19)22-8-5-13-27-25(22)28(16)15-18-6-4-7-21(14-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m1/s1
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n/an/a 726n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]2AD-5075 from GST-tagged human PPARgamma receptor expressed in Escherichia coli BL21


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 770n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from adrenergic alpha2B receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 837n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from dopamine D3 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 970n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from SERT


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2B


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from 5HT2B receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP3 subtype


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.22E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of prostanoid EP3 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from muscarinic M4 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.53E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from dopamine D1 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.56E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from muscarinic M3 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.64E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of 5-Lipoxygenase


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.65E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from adrenergic alpha2A receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.69E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from delta opioid receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 1.86E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from mu opioid receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Thromboxane A2 receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 2.03E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from TXA2 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 2.16E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from NET


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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PubMed
n/an/a 2.24E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Prostaglandin F2-alpha receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 2.73E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of prostanoid FP receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 3.23E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 3.41E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from DAT


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 3.48E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from kappa opioid receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 3.55E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from dopamine D2S receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP4 subtype


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of prostanoid EP4 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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PubMed
n/an/a 4.07E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from adrenergic beta-1 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 4.86E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from adrenergic beta3 receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50244556
PNG
((2S)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Prostacyclin receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 6.34E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of prostanoid IP receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Prostaglandin D2 receptor


(Homo sapiens (Human))
BDBM50244809
PNG
((2R)-2-[3-[[3-(4-Chlorobenzoyl)-2-methyl-6-(triflu...)
Show SMILES C[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc23)c1)C(O)=O |r|
Show InChI InChI=1S/C27H21ClF3NO5/c1-15-24(25(33)18-6-8-19(28)9-7-18)22-11-10-21(37-27(29,30)31)13-23(22)32(15)14-17-4-3-5-20(12-17)36-16(2)26(34)35/h3-13,16H,14H2,1-2H3,(H,34,35)/t16-/m1/s1
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n/an/a 8.45E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of prostanoid DP receptor


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244557
PNG
((R)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrol...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cccc(O[C@H](C)C(O)=O)c2)c2ncccc12 |r|
Show InChI InChI=1S/C26H24N2O5/c1-16-23(24(29)19-9-11-20(32-3)12-10-19)22-8-5-13-27-25(22)28(16)15-18-6-4-7-21(14-18)33-17(2)26(30)31/h4-14,17H,15H2,1-3H3,(H,30,31)/t17-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to PPARdelta


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244609
PNG
((S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2-methyl-...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2cc(O[C@@H](C)C(O)=O)ccc2F)c2ncccc12 |r|
Show InChI InChI=1S/C26H23FN2O5/c1-15-23(24(30)17-6-8-19(33-3)9-7-17)21-5-4-12-28-25(21)29(15)14-18-13-20(10-11-22(18)27)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to PPARdelta


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244610
PNG
((S)-2-(2-fluoro-5-((3-(4-methoxybenzoyl)-2-methyl-...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)n(Cc2ccc(F)c(O[C@@H](C)C(O)=O)c2)c2ncccc12 |r|
Show InChI InChI=1S/C26H23FN2O5/c1-15-23(24(30)18-7-9-19(33-3)10-8-18)20-5-4-12-28-25(20)29(15)14-17-6-11-21(27)22(13-17)34-16(2)26(31)32/h4-13,16H,14H2,1-3H3,(H,31,32)/t16-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to PPARdelta


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50244611
PNG
((S)-2-(4-chloro-3-((3-(4-chlorophenoxy)-2-methyl-1...)
Show SMILES C[C@H](Oc1ccc(Cl)c(Cn2c(C)c(Oc3ccc(Cl)cc3)c3cccnc23)c1)C(O)=O |r|
Show InChI InChI=1S/C24H20Cl2N2O4/c1-14-22(32-18-7-5-17(25)6-8-18)20-4-3-11-27-23(20)28(14)13-16-12-19(9-10-21(16)26)31-15(2)24(29)30/h3-12,15H,13H2,1-2H3,(H,29,30)/t15-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to PPARdelta


Bioorg Med Chem Lett 18: 4798-801 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.103
BindingDB Entry DOI: 10.7270/Q2BC3ZC5
More data for this
Ligand-Target Pair
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