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9 molecules are shown

Wt: 317.2
BDBM50305613
Wt: 379.2
BDBM50305623
Wt: 393.3
BDBM50305626
Wt: 379.2
BDBM50305628
Wt: 381.2
BDBM50305629
Wt: 436.3
BDBM50305641
Wt: 423.2
BDBM50305643
Wt: 380.2
BDBM50319982
Wt: 396.3
BDBM50319984

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 41 hits for monomerid = 50305613,50305623,50305626,50305628,50305629,50305641,50305643,50319982,50319984   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305613
PNG
(CHEMBL592503 | N-(2,4-dichlorobenzyl)-3-(hydroxyme...)
Show SMILES OCC1CCCN(C1)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C14H18Cl2N2O2/c15-12-4-3-11(13(16)6-12)7-17-14(20)18-5-1-2-10(8-18)9-19/h3-4,6,10,19H,1-2,5,7-9H2,(H,17,20)
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n/an/a 41n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305626
PNG
(4-benzyl-N-(2,4-dichlorobenzyl)-4-hydroxypiperidin...)
Show SMILES OC1(Cc2ccccc2)CCN(CC1)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H22Cl2N2O2/c21-17-7-6-16(18(22)12-17)14-23-19(25)24-10-8-20(26,9-11-24)13-15-4-2-1-3-5-15/h1-7,12,26H,8-11,13-14H2,(H,23,25)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
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n/an/a 4.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305641
PNG
(CHEMBL592743 | N-(2,4-dichlorobenzyl)-4-(4-(methyl...)
Show SMILES CNC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C21H23Cl2N3O3/c1-24-20(27)14-3-6-17(7-4-14)29-18-8-10-26(11-9-18)21(28)25-13-15-2-5-16(22)12-19(15)23/h2-7,12,18H,8-11,13H2,1H3,(H,24,27)(H,25,28)
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n/an/a 4.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/a 6.40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305641
PNG
(CHEMBL592743 | N-(2,4-dichlorobenzyl)-4-(4-(methyl...)
Show SMILES CNC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C21H23Cl2N3O3/c1-24-20(27)14-3-6-17(7-4-14)29-18-8-10-26(11-9-18)21(28)25-13-15-2-5-16(22)12-19(15)23/h2-7,12,18H,8-11,13H2,1H3,(H,24,27)(H,25,28)
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n/an/an/an/a 0.340n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/an/an/a 1.70n/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
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n/an/a 5.10n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid a...


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/a 5.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 63n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase assessed as [2-3H]-trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319982
PNG
(CHEMBL1085746 | N-(2,4-dichlorobenzyl)-4-(pyridin-...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2N3O2/c19-14-2-1-13(17(20)11-14)12-22-18(24)23-9-5-16(6-10-23)25-15-3-7-21-8-4-15/h1-4,7-8,11,16H,5-6,9-10,12H2,(H,22,24)
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n/an/a 22n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase assessed as [2-3H]-trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319984
PNG
(4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzy...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(CC1)Oc1ncccn1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-5-2-1-4-13(15)12-24-17(26)25-10-6-14(7-11-25)27-16-22-8-3-9-23-16/h1-5,8-9,14H,6-7,10-12H2,(H,24,26)
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n/an/a 40n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase assessed as [2-3H]-trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 11n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 18n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319982
PNG
(CHEMBL1085746 | N-(2,4-dichlorobenzyl)-4-(pyridin-...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2N3O2/c19-14-2-1-13(17(20)11-14)12-22-18(24)23-9-5-16(6-10-23)25-15-3-7-21-8-4-15/h1-4,7-8,11,16H,5-6,9-10,12H2,(H,22,24)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50319984
PNG
(4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzy...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(CC1)Oc1ncccn1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-5-2-1-4-13(15)12-24-17(26)25-10-6-14(7-11-25)27-16-22-8-3-9-23-16/h1-5,8-9,14H,6-7,10-12H2,(H,24,26)
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n/an/a 4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50319982
PNG
(CHEMBL1085746 | N-(2,4-dichlorobenzyl)-4-(pyridin-...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2N3O2/c19-14-2-1-13(17(20)11-14)12-22-18(24)23-9-5-16(6-10-23)25-15-3-7-21-8-4-15/h1-4,7-8,11,16H,5-6,9-10,12H2,(H,22,24)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50319984
PNG
(4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzy...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(CC1)Oc1ncccn1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-5-2-1-4-13(15)12-24-17(26)25-10-6-14(7-11-25)27-16-22-8-3-9-23-16/h1-5,8-9,14H,6-7,10-12H2,(H,24,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 2.55E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50319982
PNG
(CHEMBL1085746 | N-(2,4-dichlorobenzyl)-4-(pyridin-...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccncc2)c(Cl)c1
Show InChI InChI=1S/C18H19Cl2N3O2/c19-14-2-1-13(17(20)11-14)12-22-18(24)23-9-5-16(6-10-23)25-15-3-7-21-8-4-15/h1-4,7-8,11,16H,5-6,9-10,12H2,(H,22,24)
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n/an/a 100n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50319984
PNG
(4-(pyrimidin-2-yloxy)-N-(2-(trifluoromethoxy)benzy...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(CC1)Oc1ncccn1
Show InChI InChI=1S/C18H19F3N4O3/c19-18(20,21)28-15-5-2-1-4-13(15)12-24-17(26)25-10-6-14(7-11-25)27-16-22-8-3-9-23-16/h1-5,8-9,14H,6-7,10-12H2,(H,24,26)
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n/an/a 1.02E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 3703-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.078
BindingDB Entry DOI: 10.7270/Q2BV7GTJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Cytochrome P450 2J2


(Homo sapiens (Human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2J2


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305628
PNG
(CHEMBL589135 | N-(2,4-dichlorobenzyl)-4-phenoxypip...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-15-7-6-14(18(21)12-15)13-22-19(24)23-10-8-17(9-11-23)25-16-4-2-1-3-5-16/h1-7,12,17H,8-11,13H2,(H,22,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305629
PNG
(CHEMBL589136 | N-(2,4-dichlorobenzyl)-4-(pyrimidin...)
Show SMILES Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2/c18-13-3-2-12(15(19)10-13)11-22-17(24)23-8-4-14(5-9-23)25-16-20-6-1-7-21-16/h1-3,6-7,10,14H,4-5,8-9,11H2,(H,22,24)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50305643
PNG
(4-(1-(2,4-dichlorobenzylcarbamoyl)piperidin-4-ylox...)
Show SMILES OC(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C20H20Cl2N2O4/c21-15-4-1-14(18(22)11-15)12-23-20(27)24-9-7-17(8-10-24)28-16-5-2-13(3-6-16)19(25)26/h1-6,11,17H,7-10,12H2,(H,23,27)(H,25,26)
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1789-808 (2012)


Article DOI: 10.1021/jm201468j
BindingDB Entry DOI: 10.7270/Q2639QTC
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50305623
PNG
(CHEMBL592739 | N-(2,4-dichlorobenzyl)-4-hydroxy-4-...)
Show SMILES OC1(CCN(CC1)C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1
Show InChI InChI=1S/C19H20Cl2N2O2/c20-16-7-6-14(17(21)12-16)13-22-18(24)23-10-8-19(25,9-11-23)15-4-2-1-3-5-15/h1-7,12,25H,8-11,13H2,(H,22,24)
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n/an/a 27n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of rhodamine-labeled probe from human soluble epoxide hydrolase by fluorescence polarization assay


Bioorg Med Chem Lett 20: 571-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.091
BindingDB Entry DOI: 10.7270/Q23R0SZ6
More data for this
Ligand-Target Pair