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PubMed code 23584544

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 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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
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 analysis

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50433366
PNG
(CHEMBL2377663)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1cc(F)c(N2CCNN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H23F2N5O5S/c1-29-17(31)21-8-12-9-24(18(28)30-12)11-6-13(19)16(14(20)7-11)23-3-2-22-25(5-4-23)15(27)10-26/h6-7,12,22,26H,2-5,8-10H2,1H3,(H,21,31)/t12-/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 analysis

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50433367
PNG
(CHEMBL2377662)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCNN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H24FN5O5S/c1-28-17(30)20-9-13-10-23(18(27)29-13)12-2-3-15(14(19)8-12)22-5-4-21-24(7-6-22)16(26)11-25/h2-3,8,13,21,25H,4-7,9-11H2,1H3,(H,20,30)/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 analysis

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50433368
PNG
(EPEREZOLID | U-100592)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(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 analysis

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50433366
PNG
(CHEMBL2377663)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1cc(F)c(N2CCNN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H23F2N5O5S/c1-29-17(31)21-8-12-9-24(18(28)30-12)11-6-13(19)16(14(20)7-11)23-3-2-22-25(5-4-23)15(27)10-26/h6-7,12,22,26H,2-5,8-10H2,1H3,(H,21,31)/t12-/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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50433367
PNG
(CHEMBL2377662)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCNN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H24FN5O5S/c1-28-17(30)20-9-13-10-23(18(27)29-13)12-2-3-15(14(19)8-12)22-5-4-21-24(7-6-22)16(26)11-25/h2-3,8,13,21,25H,4-7,9-11H2,1H3,(H,20,30)/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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50433368
PNG
(EPEREZOLID | U-100592)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50433366
PNG
(CHEMBL2377663)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1cc(F)c(N2CCNN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H23F2N5O5S/c1-29-17(31)21-8-12-9-24(18(28)30-12)11-6-13(19)16(14(20)7-11)23-3-2-22-25(5-4-23)15(27)10-26/h6-7,12,22,26H,2-5,8-10H2,1H3,(H,21,31)/t12-/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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50433367
PNG
(CHEMBL2377662)
Show SMILES COC(=S)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCNN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H24FN5O5S/c1-28-17(30)20-9-13-10-23(18(27)29-13)12-2-3-15(14(19)8-12)22-5-4-21-24(7-6-22)16(26)11-25/h2-3,8,13,21,25H,4-7,9-11H2,1H3,(H,20,30)/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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50433368
PNG
(EPEREZOLID | U-100592)
Show SMILES CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCN(CC2)C(=O)CO)c(F)c1 |r|
Show InChI InChI=1S/C18H23FN4O5/c1-12(25)20-9-14-10-23(18(27)28-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(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

Eur J Med Chem 63: 811-25 (2013)


Article DOI: 10.1016/j.ejmech.2013.03.003
BindingDB Entry DOI: 10.7270/Q29K4CMD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%