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Compile Data Set for Download or QSAR

Found 1144 hits with Last Name = 'ding' and Initial = 'fx'   
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))
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))
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))
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))
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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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))
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
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364689
PNG
(CHEMBL1951478)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(CC2)S(=O)(=O)c2ccc(cn2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C23H19ClF3N3O4S/c24-16-7-10-30(31)19(13-16)21-17-3-1-2-4-18(17)22(34-21)8-11-29(12-9-22)35(32,33)20-6-5-15(14-28-20)23(25,26)27/h1-7,10,13-14,21H,8-9,11-12H2
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n/an/a 0.110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364676
PNG
(CHEMBL1951465 | US8785634, 1)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C25H22ClF3N2O2/c26-18-9-12-30-22(15-18)23-20-3-1-2-4-21(20)24(33-23)10-13-31(14-11-24)16-17-5-7-19(8-6-17)32-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364685
PNG
(CHEMBL1951474)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)cc(Cl)c1)c1ccc(F)cn1
Show InChI InChI=1S/C25H23Cl2FN2O/c1-16(23-7-6-20(28)15-29-23)30-10-8-25(9-11-30)22-5-3-2-4-21(22)24(31-25)17-12-18(26)14-19(27)13-17/h2-7,12-16,24H,8-11H2,1H3
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364679
PNG
(CHEMBL1951468 | US8785634, 2)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc12
Show InChI InChI=1S/C25H22ClF3N2O3/c26-18-9-12-31(32)22(15-18)23-20-3-1-2-4-21(20)24(34-23)10-13-30(14-11-24)16-17-5-7-19(8-6-17)33-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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n/an/a 0.380n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364687
PNG
(CHEMBL1951476 | US8785634, 8)
Show SMILES CC(C)(N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)ccn1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C26H25ClF3N3O2/c1-24(2,17-5-7-19(8-6-17)34-26(28,29)30)33-14-10-25(11-15-33)23-20(4-3-12-32-23)22(35-25)21-16-18(27)9-13-31-21/h3-9,12-13,16,22H,10-11,14-15H2,1-2H3
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50338033
PNG
((S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)py...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1noc(n1)C1CCN(CCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1 |r|
Show InChI InChI=1S/C28H30Cl2N6O4S/c1-41(38,39)19-6-4-17(5-7-19)26-33-28(40-34-26)18-8-12-35(13-9-18)14-10-25(37)36-11-2-3-24(36)27-31-22-15-20(29)21(30)16-23(22)32-27/h4-7,15-16,18,24H,2-3,8-14H2,1H3,(H,31,32)/t24-/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 21: 1299-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.090
BindingDB Entry DOI: 10.7270/Q2VX0GSS
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364676
PNG
(CHEMBL1951465 | US8785634, 1)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)ccn2)cc1
Show InChI InChI=1S/C25H22ClF3N2O2/c26-18-9-12-30-22(15-18)23-20-3-1-2-4-21(20)24(33-23)10-13-31(14-11-24)16-17-5-7-19(8-6-17)32-25(27,28)29/h1-9,12,15,23H,10-11,13-14,16H2
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n/an/a 0.440n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364687
PNG
(CHEMBL1951476 | US8785634, 8)
Show SMILES CC(C)(N1CCC2(CC1)OC(c1cccnc21)c1cc(Cl)ccn1)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C26H25ClF3N3O2/c1-24(2,17-5-7-19(8-6-17)34-26(28,29)30)33-14-10-25(11-15-33)23-20(4-3-12-32-23)22(35-25)21-16-18(27)9-13-31-21/h3-9,12-13,16,22H,10-11,14-15H2,1-2H3
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n/an/a 0.490n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50338029
PNG
((S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)py...)
Show SMILES Clc1cc2nc([nH]c2cc1Cl)[C@@H]1CCCN1C(=O)CCN1CCC(CC1)c1nc(no1)-c1ccncc1 |r|
Show InChI InChI=1S/C26H27Cl2N7O2/c27-18-14-20-21(15-19(18)28)31-25(30-20)22-2-1-10-35(22)23(36)7-13-34-11-5-17(6-12-34)26-32-24(33-37-26)16-3-8-29-9-4-16/h3-4,8-9,14-15,17,22H,1-2,5-7,10-13H2,(H,30,31)/t22-/m0/s1
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n/an/a 0.530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 21: 1299-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.090
BindingDB Entry DOI: 10.7270/Q2VX0GSS
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364669
PNG
(CHEMBL1951458)
Show SMILES FC(F)(F)c1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)cc(Cl)c2)nc1
Show InChI InChI=1S/C25H21Cl2F3N2O/c26-18-11-16(12-19(27)13-18)23-21-3-1-2-4-22(21)24(33-23)7-9-32(10-8-24)15-20-6-5-17(14-31-20)25(28,29)30/h1-6,11-14,23H,7-10,15H2
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n/an/a 0.710n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364685
PNG
(CHEMBL1951474)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)cc(Cl)c1)c1ccc(F)cn1
Show InChI InChI=1S/C25H23Cl2FN2O/c1-16(23-7-6-20(28)15-29-23)30-10-8-25(9-11-30)22-5-3-2-4-21(22)24(31-25)17-12-18(26)14-19(27)13-17/h2-7,12-16,24H,8-11H2,1H3
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364689
PNG
(CHEMBL1951478)
Show SMILES [O-][n+]1ccc(Cl)cc1C1OC2(CCN(CC2)S(=O)(=O)c2ccc(cn2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C23H19ClF3N3O4S/c24-16-7-10-30(31)19(13-16)21-17-3-1-2-4-18(17)22(34-21)8-11-29(12-9-22)35(32,33)20-6-5-15(14-28-20)23(25,26)27/h1-7,10,13-14,21H,8-9,11-12H2
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n/an/a 0.780n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50338007
PNG
((S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)py...)
Show SMILES Cn1nc(cc1-c1ccncc1)C1CCN(CCC(=O)N2CCC[C@H]2c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1 |r|
Show InChI InChI=1S/C28H31Cl2N7O/c1-35-26(19-4-9-31-10-5-19)17-22(34-35)18-6-12-36(13-7-18)14-8-27(38)37-11-2-3-25(37)28-32-23-15-20(29)21(30)16-24(23)33-28/h4-5,9-10,15-18,25H,2-3,6-8,11-14H2,1H3,(H,32,33)/t25-/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 mouse PrCP


Bioorg Med Chem Lett 21: 1299-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.090
BindingDB Entry DOI: 10.7270/Q2VX0GSS
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
Epoxide hydratase


(Homo sapiens (Human))
BDBM50268435
PNG
((+/-)-6-(1-methyl-1H-pyrazol-5-ylamino)-4-oxo-N-((...)
Show SMILES Cn1nccc1Nc1ccc2OC3(CCN(CC3)C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC(=O)c2c1 |r|
Show InChI InChI=1S/C27H29N5O3/c1-31-25(9-12-28-31)29-19-7-8-24-21(15-19)23(33)17-27(35-24)10-13-32(14-11-27)26(34)30-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22,29H,10-11,13-14,16-17H2,1H3,(H,30,34)/t20-,22+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in HEK293 cells assessed as DHET production


Bioorg Med Chem Lett 19: 3398-404 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.036
BindingDB Entry DOI: 10.7270/Q20C4VP7
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364681
PNG
(CHEMBL1951470)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)ccn1)c1ccc(F)cn1
Show InChI InChI=1S/C24H23ClFN3O/c1-16(21-7-6-18(26)15-28-21)29-12-9-24(10-13-29)20-5-3-2-4-19(20)23(30-24)22-14-17(25)8-11-27-22/h2-8,11,14-16,23H,9-10,12-13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50295535
PNG
(1-butyl-N-(2,3-dimethoxybenzyl)-2-(3,4,5-trimethox...)
Show SMILES CCCCn1c(nc2cc(ccc12)C(=O)NCc1cccc(OC)c1OC)-c1cc(OC)c(OC)c(OC)c1
Show InChI InChI=1S/C30H35N3O6/c1-7-8-14-33-23-13-12-19(30(34)31-18-20-10-9-11-24(35-2)27(20)38-5)15-22(23)32-29(33)21-16-25(36-3)28(39-6)26(17-21)37-4/h9-13,15-17H,7-8,14,18H2,1-6H3,(H,31,34)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human sEH in HEK293 cells assessed as conversion of 14,15-epoxyeicosatrienoic acid to 14,15-dihydroepoxyeicosatrienoic acid


J Med Chem 52: 5009-12 (2010)


Article DOI: 10.1021/jm900725r
BindingDB Entry DOI: 10.7270/Q2TX3G8W
More data for this
Ligand-Target Pair
Lysosomal Pro-X carboxypeptidase


(Mus musculus)
BDBM50364666
PNG
(CHEMBL1951456)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC3(CC2)OC(c2ccccc32)c2cc(Cl)cc(Cl)c2)cc1
Show InChI InChI=1S/C26H22Cl2F3NO2/c27-19-13-18(14-20(28)15-19)24-22-3-1-2-4-23(22)25(34-24)9-11-32(12-10-25)16-17-5-7-21(8-6-17)33-26(29,30)31/h1-8,13-15,24H,9-12,16H2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Prolylcarboxypeptidase (PRCP)


(Homo sapiens (Human))
BDBM50364681
PNG
(CHEMBL1951470)
Show SMILES CC(N1CCC2(CC1)OC(c1ccccc21)c1cc(Cl)ccn1)c1ccc(F)cn1
Show InChI InChI=1S/C24H23ClFN3O/c1-16(21-7-6-18(26)15-28-21)29-12-9-24(10-13-29)20-5-3-2-4-19(20)23(30-24)22-14-17(25)8-11-27-22/h2-8,11,14-16,23H,9-10,12-13H2,1H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PrCP


Bioorg Med Chem Lett 22: 1550-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.002
BindingDB Entry DOI: 10.7270/Q2JS9QXQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310787
PNG
(CHEMBL1079360 | N-(4-chlorophenyl)-3-methyl-3-phen...)
Show SMILES CC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C19H21ClN2O/c1-19(15-6-3-2-4-7-15)12-5-13-22(14-19)18(23)21-17-10-8-16(20)9-11-17/h2-4,6-11H,5,12-14H2,1H3,(H,21,23)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310818
PNG
(3-methyl-3-phenyl-N-((1S,2R)-2-phenylcyclopropyl)p...)
Show SMILES CC1(CCCN(C1)C(=O)N[C@H]1C[C@@H]1c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C22H26N2O/c1-22(18-11-6-3-7-12-18)13-8-14-24(16-22)21(25)23-20-15-19(20)17-9-4-2-5-10-17/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,23,25)/t19-,20+,22?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
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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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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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
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310799
PNG
(CHEMBL1078265 | N-(4-chlorophenethyl)-3-methyl-3-p...)
Show SMILES CC1(CCCN(C1)C(=O)NCCc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C21H25ClN2O/c1-21(18-6-3-2-4-7-18)13-5-15-24(16-21)20(25)23-14-12-17-8-10-19(22)11-9-17/h2-4,6-11H,5,12-16H2,1H3,(H,23,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310797
PNG
(3-methyl-3-phenyl-N-(4-(pyridin-2-yl)benzyl)piperi...)
Show SMILES CC1(CCCN(C1)C(=O)NCc1ccc(cc1)-c1ccccn1)c1ccccc1
Show InChI InChI=1S/C25H27N3O/c1-25(22-8-3-2-4-9-22)15-7-17-28(19-25)24(29)27-18-20-11-13-21(14-12-20)23-10-5-6-16-26-23/h2-6,8-14,16H,7,15,17-19H2,1H3,(H,27,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50310792
PNG
(CHEMBL1079290 | N-(4-chlorophenyl)-3-(2-hydroxyeth...)
Show SMILES OCCC1(CCCN(C1)C(=O)Nc1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C20H23ClN2O2/c21-17-7-9-18(10-8-17)22-19(25)23-13-4-11-20(15-23,12-14-24)16-5-2-1-3-6-16/h1-3,5-10,24H,4,11-15H2,(H,22,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 19: 5314-20 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.138
BindingDB Entry DOI: 10.7270/Q2S75GFP
More data for this
Ligand-Target Pair
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