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PubMed code 28557445

Compile data set for download or QSAR
Found 11 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 3A4


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using midazolam as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using midazolam as substrate preincubated with compound followed by substrate addition


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using testosterone as substrate preincubated with compound followed by substrate addition


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2C19 using S-mephenytoin as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2C9 using diclofenac as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP3A4 using testosterone as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP1A2 using phenacetin as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2B6 using bupropion as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2C8 using amodiaquine as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50239781
PNG
(CHEMBL4066936)
Show SMILES COC(=O)Nc1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncc(F)cc12
Show InChI InChI=1S/C19H16F2N8O2/c1-31-19(30)25-14-15(22)26-17(27-16(14)23)13-11-6-10(20)7-24-18(11)29(28-13)8-9-4-2-3-5-12(9)21/h2-7H,8H2,1H3,(H,25,30)(H4,22,23,26,27)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Drug Discovery, Bayer AG , Aprather Weg 18a, 42113 Wuppertal, Germany.

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP2A6 using coumarin as substrate


J Med Chem 60: 5146-5161 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00449
BindingDB Entry DOI: 10.7270/Q2CZ399K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%