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PubMed code 22168898

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
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
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50319983
PNG
(3-(pyridin-4-yl)-N-(2-(trifluoromethoxy)benzyl)pyr...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(C1)c1ccncc1
Show InChI InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
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n/an/a>300n/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))		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 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
Cytochrome P450 2J2


(Homo sapiens (Human))		BDBM50319983
PNG
(3-(pyridin-4-yl)-N-(2-(trifluoromethoxy)benzyl)pyr...)
Show SMILES FC(F)(F)Oc1ccccc1CNC(=O)N1CCC(C1)c1ccncc1
Show InChI InChI=1S/C18H18F3N3O2/c19-18(20,21)26-16-4-2-1-3-14(16)11-23-17(25)24-10-7-15(12-24)13-5-8-22-9-6-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
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n/an/a>1.00E+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 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 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 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))		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 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 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 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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PubMed
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
* indicates data uncertainty>20%