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PubMed code 26363868

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 2C8


(Homo sapiens (Human))
BDBM50131697
PNG
(CHEMBL3633320)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)n1
Show InChI InChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2
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PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50131697
PNG
(CHEMBL3633320)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)n1
Show InChI InChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human Liver microsomes after 35 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50131699
PNG
(CHEMBL3633321)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
Show InChI InChI=1S/C15H16Cl2N6O3/c16-12-2-1-11(7-13(12)17)8-20-3-5-21(6-4-20)14(24)9-22-10-18-15(19-22)23(25)26/h1-2,7,10H,3-6,8-9H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50131699
PNG
(CHEMBL3633321)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
Show InChI InChI=1S/C15H16Cl2N6O3/c16-12-2-1-11(7-13(12)17)8-20-3-5-21(6-4-20)14(24)9-22-10-18-15(19-22)23(25)26/h1-2,7,10H,3-6,8-9H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human Liver microsomes after 35 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50131697
PNG
(CHEMBL3633320)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)n1
Show InChI InChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2
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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50131697
PNG
(CHEMBL3633320)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)n1
Show InChI InChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2
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PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50131699
PNG
(CHEMBL3633321)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
Show InChI InChI=1S/C15H16Cl2N6O3/c16-12-2-1-11(7-13(12)17)8-20-3-5-21(6-4-20)14(24)9-22-10-18-15(19-22)23(25)26/h1-2,7,10H,3-6,8-9H2
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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50131697
PNG
(CHEMBL3633320)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)n1
Show InChI InChI=1S/C16H17F3N6O3/c17-16(18,19)13-3-1-12(2-4-13)9-22-5-7-23(8-6-22)14(26)10-24-11-20-15(21-24)25(27)28/h1-4,11H,5-10H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50131699
PNG
(CHEMBL3633321)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
Show InChI InChI=1S/C15H16Cl2N6O3/c16-12-2-1-11(7-13(12)17)8-20-3-5-21(6-4-20)14(24)9-22-10-18-15(19-22)23(25)26/h1-2,7,10H,3-6,8-9H2
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PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50131699
PNG
(CHEMBL3633321)
Show SMILES [O-][N+](=O)c1ncn(CC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1
Show InChI InChI=1S/C15H16Cl2N6O3/c16-12-2-1-11(7-13(12)17)8-20-3-5-21(6-4-20)14(24)9-22-10-18-15(19-22)23(25)26/h1-2,7,10H,3-6,8-9H2
PDB

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Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



NorthShore University HealthSystem

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human Liver microsomes after 5 mins by LC-MS/MS method


Eur J Med Chem 103: 325-34 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.042
BindingDB Entry DOI: 10.7270/Q2639RKN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%