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PubMed code 9925723

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 3A4


(Homo sapiens (Human))		BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 6.00E+3n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 3A4 as total cyclosporin oxidation (1 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 1A2 activity as caffeine N3 demethylation (500 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 2D6 as bufuralol 1''-hydroxylation (10 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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n/an/a 2.60E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 2C19 as S-mephenytoin-4-hydroxylation (100 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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n/an/a 3.20E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 2D6 as bufuralol 1''-hydroxylation (10 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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n/an/a 4.00E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 3A4 as total cyclosporin oxidation (1 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a 4.60E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 2C19 as S-mephenytoin-4-hydroxylation (100 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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n/an/a 6.60E+4n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human cytochrome P450 1A2 activity as caffeine N3 demethylation (500 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM28583
PNG
(5-chloro-N-[4-methoxy-3-(piperazin-1-yl)phenyl]-3-...)
Show SMILES COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1
Show InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory potential of human cytochrome P450 2C9 as tolbutamide methylhydroxylation (100 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50073056
PNG
(4-Bromo-N-[4-methoxy-3-(4-methyl-piperazin-1-yl)-p...)
Show SMILES COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
Show InChI InChI=1S/C18H22BrN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory potential of human cytochrome P450 2C9 as tolbutamide methylhydroxylation (100 uM)

J Med Chem 42: 202-5 (1999)


Article DOI: 10.1021/jm980532e
BindingDB Entry DOI: 10.7270/Q2PC31KS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%