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BDBM50305629 CHEMBL589136::N-(2,4-dichlorobenzyl)-4-(pyrimidin-2-yloxy)piperidine-1-carboxamide

SMILES: Clc1ccc(CNC(=O)N2CCC(CC2)Oc2ncccn2)c(Cl)c1

InChI Key: InChIKey=UZEPPAOAIDTLTK-UHFFFAOYSA-N

Data: 13 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50305629   
Target
(Institution)
LigandTarget
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))
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)

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)

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)

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)

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)

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)

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: 3703-7 (2010)

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)

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)

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)

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)

More data for this
Ligand-Target Pair