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PubMed code 24900607

Compile data set for download or QSAR
Found 15 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 2D6


(Homo sapiens (Human))		BDBM50443621
PNG
(CHEMBL3092421)
Show SMILES Fc1cc(ccc1-c1ccn2ccnc2c1)N1C[C@H](Cn2ccnn2)OC1=O |r|
Show InChI InChI=1S/C19H15FN6O2/c20-17-10-14(26-12-15(28-19(26)27)11-25-8-5-22-23-25)1-2-16(17)13-3-6-24-7-4-21-18(24)9-13/h1-10,15H,11-12H2/t15-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50443621
PNG
(CHEMBL3092421)
Show SMILES Fc1cc(ccc1-c1ccn2ccnc2c1)N1C[C@H](Cn2ccnn2)OC1=O |r|
Show InChI InChI=1S/C19H15FN6O2/c20-17-10-14(26-12-15(28-19(26)27)11-25-8-5-22-23-25)1-2-16(17)13-3-6-24-7-4-21-18(24)9-13/h1-10,15H,11-12H2/t15-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50116067
PNG
((Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 |r|
Show InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50116067
PNG
((Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 |r|
Show InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50443620
PNG
(CHEMBL3092423)
Show SMILES Fc1cc(ccc1-c1ccn2ncnc2c1)N1C[C@H](Cn2ccnn2)OC1=O |r|
Show InChI InChI=1S/C18H14FN7O2/c19-16-8-13(25-10-14(28-18(25)27)9-24-6-4-21-23-24)1-2-15(16)12-3-5-26-17(7-12)20-11-22-26/h1-8,11,14H,9-10H2/t14-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50443620
PNG
(CHEMBL3092423)
Show SMILES Fc1cc(ccc1-c1ccn2ncnc2c1)N1C[C@H](Cn2ccnn2)OC1=O |r|
Show InChI InChI=1S/C18H14FN7O2/c19-16-8-13(25-10-14(28-18(25)27)9-24-6-4-21-23-24)1-2-15(16)12-3-5-26-17(7-12)20-11-22-26/h1-8,11,14H,9-10H2/t14-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50443623
PNG
(CHEMBL3092417)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccn2ccnc2c1 |r|
Show InChI InChI=1S/C19H17FN4O3/c1-12(25)22-10-15-11-24(19(26)27-15)14-2-3-16(17(20)9-14)13-4-6-23-7-5-21-18(23)8-13/h2-9,15H,10-11H2,1H3,(H,22,25)/t15-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50443623
PNG
(CHEMBL3092417)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccn2ccnc2c1 |r|
Show InChI InChI=1S/C19H17FN4O3/c1-12(25)22-10-15-11-24(19(26)27-15)14-2-3-16(17(20)9-14)13-4-6-23-7-5-21-18(23)8-13/h2-9,15H,10-11H2,1H3,(H,22,25)/t15-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50443622
PNG
(CHEMBL3092419)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccn2ncnc2c1 |r|
Show InChI InChI=1S/C18H16FN5O3/c1-11(25)20-8-14-9-23(18(26)27-14)13-2-3-15(16(19)7-13)12-4-5-24-17(6-12)21-10-22-24/h2-7,10,14H,8-9H2,1H3,(H,20,25)/t14-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50116067
PNG
((Linezolid)N-[3-(3-Fluoro-4-morpholin-4-yl-phenyl)...)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 |r|
Show InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50443622
PNG
(CHEMBL3092419)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccn2ncnc2c1 |r|
Show InChI InChI=1S/C18H16FN5O3/c1-11(25)20-8-14-9-23(18(26)27-14)13-2-3-15(16(19)7-13)12-4-5-24-17(6-12)21-10-22-24/h2-7,10,14H,8-9H2,1H3,(H,20,25)/t14-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50443623
PNG
(CHEMBL3092417)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccn2ccnc2c1 |r|
Show InChI InChI=1S/C19H17FN4O3/c1-12(25)22-10-15-11-24(19(26)27-15)14-2-3-16(17(20)9-14)13-4-6-23-7-5-21-18(23)8-13/h2-9,15H,10-11H2,1H3,(H,22,25)/t15-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50443622
PNG
(CHEMBL3092419)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(c(F)c1)-c1ccn2ncnc2c1 |r|
Show InChI InChI=1S/C18H16FN5O3/c1-11(25)20-8-14-9-23(18(26)27-14)13-2-3-15(16(19)7-13)12-4-5-24-17(6-12)21-10-22-24/h2-7,10,14H,8-9H2,1H3,(H,20,25)/t14-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 assessed as ethoxyresorufin O-deethylation after 20 mins by fluorescence plate reader

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50443620
PNG
(CHEMBL3092423)
Show SMILES Fc1cc(ccc1-c1ccn2ncnc2c1)N1C[C@H](Cn2ccnn2)OC1=O |r|
Show InChI InChI=1S/C18H14FN7O2/c19-16-8-13(25-10-14(28-18(25)27)9-24-6-4-21-23-24)1-2-15(16)12-3-5-26-17(7-12)20-11-22-26/h1-8,11,14H,9-10H2/t14-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50443621
PNG
(CHEMBL3092421)
Show SMILES Fc1cc(ccc1-c1ccn2ccnc2c1)N1C[C@H](Cn2ccnn2)OC1=O |r|
Show InChI InChI=1S/C19H15FN6O2/c20-17-10-14(26-12-15(28-19(26)27)11-25-8-5-22-23-25)1-2-16(17)13-3-6-24-7-4-21-18(24)9-13/h1-10,15H,11-12H2/t15-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Research Foundation Itsuu Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 assessed as tolbutamide hydroxylation after 20 mins by LC-MS/MS analysis

ACS Med Chem Lett 4: 1074-8 (2013)


Article DOI: 10.1021/ml400280z
BindingDB Entry DOI: 10.7270/Q2697526
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%