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PubMed code 24252545

Compile data set for download or QSAR
Found 12 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 2C8


(Homo sapiens (Human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes measured after concurrent incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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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 CYP2C8 in human liver microsomes measured after compound pre-incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2D18


(Rattus norvegicus)
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat CYP2D4 measured after concurrent incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2D18


(Rattus norvegicus)
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat CYP2D4 measured after compound pre-incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2CJ in human liver microsomes measured after concurrent incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes measured after compound pre-incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes measured after concurrent incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes measured after concurrent incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes measured after compound pre-incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2CJ in human liver microsomes measured after compound pre-incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes measured after compound pre-incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50444436
PNG
(CHEMBL3092124)
Show SMILES Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O
Show InChI InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes measured after concurrent incubation


Bioorg Med Chem Lett 23: 6585-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.10.060
BindingDB Entry DOI: 10.7270/Q2GF0W06
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%