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Compile Data Set for Download or QSAR

Found 816 hits with Last Name = 'carballo-jane' and Initial = 'e'   
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
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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22n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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29n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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50n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO cells


J Med Chem 51: 5101-8 (2008)


Article DOI: 10.1021/jm800258p
BindingDB Entry DOI: 10.7270/Q2CF9PWV
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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82n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23515
PNG
(CHEMBL573 | Niacin | Nicotinic Acid | [5, 6-3H]-ni...)
Show SMILES OC(=O)c1cccnc1
Show InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
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104n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313983
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)
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130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313980
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3|
Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50273099
PNG
(3-(1H-tetrazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[...)
Show SMILES C1Cc2[nH]nc(c2C1)-c1nnn[nH]1
Show InChI InChI=1S/C7H8N6/c1-2-4-5(3-1)8-9-6(4)7-10-12-13-11-7/h1-3H2,(H,8,9)(H,10,11,12,13)
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505n/an/an/an/an/an/an/an/a



Arena Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [3H]nicotinic acid from human GPR109a receptor expressed in CHO cells


J Med Chem 51: 5101-8 (2008)


Article DOI: 10.1021/jm800258p
BindingDB Entry DOI: 10.7270/Q2CF9PWV
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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595n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313981
PNG
(CHEMBL1088213 | rac-2-(2-hydroxy-3-(3-(5-hydroxypy...)
Show SMILES OC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C17H18N4O6/c22-9-5-6-12(18-8-9)15-20-14(27-21-15)7-13(23)16(24)19-11-4-2-1-3-10(11)17(25)26/h5-6,8,13,22-23H,1-4,7H2,(H,19,24)(H,25,26)
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660n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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840n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313980
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CCC1 |t:3|
Show InChI InChI=1S/C20H22N4O5/c25-12-6-7-15(21-11-12)17-23-16(29-24-17)10-20(8-3-9-20)19(28)22-14-5-2-1-4-13(14)18(26)27/h6-7,11,25H,1-5,8-10H2,(H,22,28)(H,26,27)
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1.08E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313982
PNG
(CHEMBL1084393 | rac-2-(3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES CC(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:6|
Show InChI InChI=1S/C18H20N4O5/c1-10(8-15(24)20-13-5-3-2-4-12(13)18(25)26)17-21-16(22-27-17)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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1.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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9.13E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313983
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(C)(CC(=O)NC1=C(CCCC1)C(O)=O)c1nc(no1)-c1ccc(O)cn1 |t:7|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,9-15(25)21-13-6-4-3-5-12(13)17(26)27)18-22-16(23-28-18)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,25)(H,26,27)
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2.47E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry in presence of 4% human serum albumin


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50175745
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.3,.54,;3.97,-.23,;4.75,-1.56,;3.2,1.1,;2.64,-1,;2.64,-2.54,;1.31,-3.31,;-.03,-2.54,;-.04,-1.01,;1.3,-.23,;-1.36,-3.31,;-1.35,-4.86,;-2.69,-5.64,;-2.69,-7.17,;-4.03,-7.94,;-4.03,-9.48,;-2.69,-10.25,;-2.69,-11.79,;-1.35,-9.47,;-1.36,-7.94,;-.03,-7.16,;-4.03,-4.86,;-5.36,-5.63,;-6.69,-4.85,;-6.69,-3.31,;-8.02,-2.53,;-5.34,-2.55,;-5.33,-1.01,;-6.66,-.24,;-8,-1,;-6.66,1.3,;-5.31,2.07,;-3.98,1.29,;-3.99,-.25,;-2.67,-1.03,;-4.02,-3.32,;-2.69,-2.55,)|
Show InChI InChI=1S/C30H28Cl2F2N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(33)17-26(21)34)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type p38alpha (unknown origin)


J Biol Chem 282: 34663-71 (2007)


Article DOI: 10.1074/jbc.M704236200
BindingDB Entry DOI: 10.7270/Q2G44Q2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM15459
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1cc(ccn1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type p38alpha (unknown origin)


J Biol Chem 282: 34663-71 (2007)


Article DOI: 10.1074/jbc.M704236200
BindingDB Entry DOI: 10.7270/Q2G44Q2F
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (Human))
BDBM15459
PNG
(4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluorometh...)
Show SMILES C[C@H](Nc1cc(ccn1)-c1c(nc(C2CCNCC2)n1C)-c1cccc(c1)C(F)(F)F)c1ccccc1 |r|
Show InChI InChI=1S/C29H30F3N5/c1-19(20-7-4-3-5-8-20)35-25-18-23(13-16-34-25)27-26(22-9-6-10-24(17-22)29(30,31)32)36-28(37(27)2)21-11-14-33-15-12-21/h3-10,13,16-19,21,33H,11-12,14-15H2,1-2H3,(H,34,35)/t19-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type p38beta (unknown origin)


J Biol Chem 282: 34663-71 (2007)


Article DOI: 10.1074/jbc.M704236200
BindingDB Entry DOI: 10.7270/Q2G44Q2F
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50175745
PNG
(7-(1-tert-butylpiperidin-4-yl)-1-(2,6-dichlorophen...)
Show SMILES CC(C)(C)N1CCC(CC1)c1cc(-c2ccc(F)cc2F)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1 |(5.3,.54,;3.97,-.23,;4.75,-1.56,;3.2,1.1,;2.64,-1,;2.64,-2.54,;1.31,-3.31,;-.03,-2.54,;-.04,-1.01,;1.3,-.23,;-1.36,-3.31,;-1.35,-4.86,;-2.69,-5.64,;-2.69,-7.17,;-4.03,-7.94,;-4.03,-9.48,;-2.69,-10.25,;-2.69,-11.79,;-1.35,-9.47,;-1.36,-7.94,;-.03,-7.16,;-4.03,-4.86,;-5.36,-5.63,;-6.69,-4.85,;-6.69,-3.31,;-8.02,-2.53,;-5.34,-2.55,;-5.33,-1.01,;-6.66,-.24,;-8,-1,;-6.66,1.3,;-5.31,2.07,;-3.98,1.29,;-3.99,-.25,;-2.67,-1.03,;-4.02,-3.32,;-2.69,-2.55,)|
Show InChI InChI=1S/C30H28Cl2F2N2O/c1-30(2,3)35-13-11-18(12-14-35)19-15-23(21-8-7-20(33)17-26(21)34)22-9-10-28(37)36(27(22)16-19)29-24(31)5-4-6-25(29)32/h4-10,15-18H,11-14H2,1-3H3
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type p38beta (unknown origin)


J Biol Chem 282: 34663-71 (2007)


Article DOI: 10.1074/jbc.M704236200
BindingDB Entry DOI: 10.7270/Q2G44Q2F
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50272468
PNG
((8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydrox...)
Show SMILES CCC(C)NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO |r,c:20,t:16|
Show InChI InChI=1S/C27H38FNO6/c1-6-16(3)29-23(34)35-27(22(33)14-30)15(2)11-20-19-8-7-17-12-18(31)9-10-24(17,4)26(19,28)21(32)13-25(20,27)5/h9-10,12,15-16,19-21,30,32H,6-8,11,13-14H2,1-5H3,(H,29,34)/t15-,16?,19-,20-,21-,24-,25-,26-,27-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor


Bioorg Med Chem 16: 7535-42 (2008)


Article DOI: 10.1016/j.bmc.2008.07.037
BindingDB Entry DOI: 10.7270/Q2CC10HX
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19202
PNG
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@](C)(O)c1ccsc1 |r,t:5|
Show InChI InChI=1S/C24H25FN2OS/c1-23-13-16-14-26-27(20-8-6-19(25)7-9-20)21(16)12-17(23)4-3-5-22(23)24(2,28)18-10-11-29-15-18/h6-12,14-15,22,28H,3-5,13H2,1-2H3/t22-,23-,24+/m0/s1
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n/an/a 0.800n/a 1n/an/a7.54



Merck Research Laboratories



Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10...


J Med Chem 47: 2441-52 (2004)


Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19202
PNG
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@](C)(O)c1ccsc1 |r,t:5|
Show InChI InChI=1S/C24H25FN2OS/c1-23-13-16-14-26-27(20-8-6-19(25)7-9-20)21(16)12-17(23)4-3-5-22(23)24(2,28)18-10-11-29-15-18/h6-12,14-15,22,28H,3-5,13H2,1-2H3/t22-,23-,24+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor alpha by displacement of [3H]-dexamethasone


Bioorg Med Chem Lett 15: 2163-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.009
BindingDB Entry DOI: 10.7270/Q2WM1CXX
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50277718
PNG
(2-(3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propan...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1cnn2c1ccc1cc(O)ccc21 |t:3|
Show InChI InChI=1S/C21H21N3O4/c25-15-7-9-18-13(11-15)5-8-19-14(12-22-24(18)19)6-10-20(26)23-17-4-2-1-3-16(17)21(27)28/h5,7-9,11-12,25H,1-4,6,10H2,(H,23,26)(H,27,28)
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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]niacin from human GPR109A expressed in CHO cells


J Med Chem 52: 2587-602 (2009)


Article DOI: 10.1021/jm900151e
BindingDB Entry DOI: 10.7270/Q2RJ4JDG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50277717
PNG
(2-(3-(6-chloro-7-hydroxynaphtho[2,1-d]isoxazol-3-y...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1noc2c1ccc1c(Cl)c(O)ccc21 |t:3|
Show InChI InChI=1S/C21H19ClN2O5/c22-19-11-5-6-13-16(24-29-20(13)12(11)7-9-17(19)25)8-10-18(26)23-15-4-2-1-3-14(15)21(27)28/h5-7,9,25H,1-4,8,10H2,(H,23,26)(H,27,28)
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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]niacin from human GPR109A expressed in CHO cells


J Med Chem 52: 2587-602 (2009)


Article DOI: 10.1021/jm900151e
BindingDB Entry DOI: 10.7270/Q2RJ4JDG
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23525
PNG
(2-{3-[2-(2-chloro-4-hydroxyphenyl)-1,3-thiazol-5-y...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1cnc(s1)-c1ccc(O)cc1Cl
Show InChI InChI=1S/C19H15ClN2O4S/c20-15-9-11(23)5-7-13(15)18-21-10-12(27-18)6-8-17(24)22-16-4-2-1-3-14(16)19(25)26/h1-5,7,9-10,23H,6,8H2,(H,22,24)(H,25,26)
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n/an/a 1n/a 6n/an/a7.423



Merck Research Laboratories



Assay Description
Membranes were incubated in binding buffer with [5, 6-3H]-niacin in the presence of test compound. After 4 hours at room temperature, reactions were ...


J Med Chem 50: 6303-6 (2007)


Article DOI: 10.1021/jm700942d
BindingDB Entry DOI: 10.7270/Q29S1PBG
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19207
PNG
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)CCC=C |r,t:5|
Show InChI InChI=1S/C23H27FN2O/c1-3-4-8-22(27)20-7-5-6-17-13-21-16(14-23(17,20)2)15-25-26(21)19-11-9-18(24)10-12-19/h3,9-13,15,20,22,27H,1,4-8,14H2,2H3/t20-,22+,23+/m1/s1
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PubMed
n/an/a 1.10n/a 4.40n/an/a7.54



Merck Research Laboratories



Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10...


J Med Chem 47: 2441-52 (2004)


Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50167799
PNG
(1-(4-fluorophenyl)-4a-methyl-4',5'-divinyl-(4'R,4a...)
Show SMILES C[C@]12Cc3cnn(c3C=C1CCCC21O[C@H](C=C)[C@H](O1)C=C)-c1ccc(F)cc1 |c:9|
Show InChI InChI=1S/C24H25FN2O2/c1-4-21-22(5-2)29-24(28-21)12-6-7-17-13-20-16(14-23(17,24)3)15-26-27(20)19-10-8-18(25)9-11-19/h4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3/t21-,22-,23+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for human glucocorticoid receptor


Bioorg Med Chem Lett 15: 2926-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50167799
PNG
(1-(4-fluorophenyl)-4a-methyl-4',5'-divinyl-(4'R,4a...)
Show SMILES C[C@]12Cc3cnn(c3C=C1CCCC21O[C@H](C=C)[C@H](O1)C=C)-c1ccc(F)cc1 |c:9|
Show InChI InChI=1S/C24H25FN2O2/c1-4-21-22(5-2)29-24(28-21)12-6-7-17-13-20-16(14-23(17,24)3)15-26-27(20)19-10-8-18(25)9-11-19/h4-5,8-11,13,15,21-22H,1-2,6-7,12,14H2,3H3/t21-,22-,23+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor alpha isoform


Bioorg Med Chem Lett 15: 2926-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50272523
PNG
((11beta,16beta)-9-Fluoro-11,21-dihydroxy-16-methyl...)
Show SMILES C[C@H](NC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO)c1ccccc1 |r,c:18,t:14|
Show InChI InChI=1S/C31H38FNO6/c1-18-14-24-23-11-10-21-15-22(35)12-13-28(21,3)30(23,32)25(36)16-29(24,4)31(18,26(37)17-34)39-27(38)33-19(2)20-8-6-5-7-9-20/h5-9,12-13,15,18-19,23-25,34,36H,10-11,14,16-17H2,1-4H3,(H,33,38)/t18-,19-,23-,24-,25-,28-,29-,30-,31-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor


Bioorg Med Chem 16: 7535-42 (2008)


Article DOI: 10.1016/j.bmc.2008.07.037
BindingDB Entry DOI: 10.7270/Q2CC10HX
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19208
PNG
((1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)CCC1CC1 |r,t:5|
Show InChI InChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-10-8-19(25)9-11-20)22(17)13-18(24)3-2-4-21(24)23(28)12-7-16-5-6-16/h8-11,13,15-16,21,23,28H,2-7,12,14H2,1H3/t21-,23+,24+/m1/s1
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n/an/a 1.5n/a 8.60n/an/an/an/a



Merck Research Laboratories



Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10...


J Med Chem 47: 2441-52 (2004)


Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19224
PNG
((S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@H](O)c1csc2ccccc12 |r,t:5|
Show InChI InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26-,27+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor alpha by displacement of [3H]-dexamethasone


Bioorg Med Chem Lett 15: 2163-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.009
BindingDB Entry DOI: 10.7270/Q2WM1CXX
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19224
PNG
((S)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@H](O)c1csc2ccccc12 |r,t:5|
Show InChI InChI=1S/C27H25FN2OS/c1-27-14-17-15-29-30(20-11-9-19(28)10-12-20)24(17)13-18(27)5-4-7-23(27)26(31)22-16-32-25-8-3-2-6-21(22)25/h2-3,6,8-13,15-16,23,26,31H,4-5,7,14H2,1H3/t23-,26-,27+/m1/s1
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n/an/a 1.5n/a 6n/an/a7.54



Merck Research Laboratories



Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10...


Bioorg Med Chem Lett 17: 3354-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.103
BindingDB Entry DOI: 10.7270/Q2542KVJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19199
PNG
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1cc(F)c(F)c(OC)c1 |r,t:5|
Show InChI InChI=1S/C26H25F3N2O2/c1-26-13-16-14-30-31(19-8-6-18(27)7-9-19)22(16)12-17(26)4-3-5-20(26)25(32)15-10-21(28)24(29)23(11-15)33-2/h6-12,14,20,25,32H,3-5,13H2,1-2H3/t20-,25+,26+/m1/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor alpha by displacement of [3H]-dexamethasone


Bioorg Med Chem Lett 15: 2163-7 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.009
BindingDB Entry DOI: 10.7270/Q2WM1CXX
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19199
PNG
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1cc(F)c(F)c(OC)c1 |r,t:5|
Show InChI InChI=1S/C26H25F3N2O2/c1-26-13-16-14-30-31(19-8-6-18(27)7-9-19)22(16)12-17(26)4-3-5-20(26)25(32)15-10-21(28)24(29)23(11-15)33-2/h6-12,14,20,25,32H,3-5,13H2,1-2H3/t20-,25+,26+/m1/s1
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PubMed
n/an/a 1.90n/a 14.4n/an/a7.54



Merck Research Laboratories



Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10...


J Med Chem 47: 2441-52 (2004)


Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19204
PNG
(2-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH...)
Show SMILES [H][C@@]1(CCCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)C(C)(C)O |r,t:5|
Show InChI InChI=1S/C21H25FN2O/c1-20(2,25)19-6-4-5-15-11-18-14(12-21(15,19)3)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19,25H,4-6,12H2,1-3H3/t19-,21+/m1/s1
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n/an/a 1.90n/a 3n/an/a7.54



Merck Research Laboratories



Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10...


J Med Chem 47: 2441-52 (2004)


Article DOI: 10.1021/jm030585i
BindingDB Entry DOI: 10.7270/Q28W3BKZ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50272400
PNG
((8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydrox...)
Show SMILES CCCCCNC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CO |r,c:21,t:17|
Show InChI InChI=1S/C28H40FNO6/c1-5-6-7-12-30-24(35)36-28(23(34)16-31)17(2)13-21-20-9-8-18-14-19(32)10-11-25(18,3)27(20,29)22(33)15-26(21,28)4/h10-11,14,17,20-22,31,33H,5-9,12-13,15-16H2,1-4H3,(H,30,35)/t17-,20-,21-,22-,25-,26-,27-,28-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor


Bioorg Med Chem 16: 7535-42 (2008)


Article DOI: 10.1016/j.bmc.2008.07.037
BindingDB Entry DOI: 10.7270/Q2CC10HX
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50167810
PNG
(1-(4-fluorophenyl)-4',4',4a,6'-tetramethyl-(4aS,6'...)
Show SMILES C[C@@H]1CC(C)(C)O[C@@]2(CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)O1 |t:10|
Show InChI InChI=1S/C23H27FN2O2/c1-15-12-21(2,3)28-23(27-15)10-9-17-11-20-16(13-22(17,23)4)14-25-26(20)19-7-5-18(24)6-8-19/h5-8,11,14-15H,9-10,12-13H2,1-4H3/t15-,22+,23-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor alpha isoform


Bioorg Med Chem Lett 15: 2926-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM19225
PNG
((R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4...)
Show SMILES [H][C@@]1(CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1)[C@@H](O)c1csc2ccccc12 |r,t:4|
Show InChI InChI=1S/C26H23FN2OS/c1-26-13-16-14-28-29(19-9-7-18(27)8-10-19)23(16)12-17(26)6-11-22(26)25(30)21-15-31-24-5-3-2-4-20(21)24/h2-5,7-10,12,14-15,22,25,30H,6,11,13H2,1H3/t22-,25+,26+/m1/s1
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n/an/a 2.10n/a 5n/an/a7.54



Merck Research Laboratories



Assay Description
The IC50s were determined by incubating the receptors with radiolabeled dexamethasone in the presence of full log scale concentrations (10-11 M to 10...


Bioorg Med Chem Lett 17: 3354-61 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.103
BindingDB Entry DOI: 10.7270/Q2542KVJ
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50167815
PNG
(1-(4-fluorophenyl)-4',4',4a,6'-tetramethyl-(4aS,6'...)
Show SMILES C[C@@H]1CC(C)(C)O[C@]2(CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)O1 |t:10|
Show InChI InChI=1S/C23H27FN2O2/c1-15-12-21(2,3)28-23(27-15)10-9-17-11-20-16(13-22(17,23)4)14-25-26(20)19-7-5-18(24)6-8-19/h5-8,11,14-15H,9-10,12-13H2,1-4H3/t15-,22+,23+/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor alpha isoform


Bioorg Med Chem Lett 15: 2926-31 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.027
BindingDB Entry DOI: 10.7270/Q2X34X0Q
More data for this
Ligand-Target Pair
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