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PubMed code 23129539

Compile data set for download or QSAR
Found 8 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 2E1


(Homo sapiens (Human))		BDBM92665
PNG
(Auxiliary substrate, 10a)
Show SMILES CCC(C)CCOC(=O)c1cccnc1
Show InChI InChI=1S/C12H17NO2/c1-3-10(2)6-8-15-12(14)11-5-4-7-13-9-11/h4-5,7,9-10H,3,6,8H2,1-2H3
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n/an/an/a 2.60E+3n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM92666
PNG
(Auxiliary substrate, 11a)
Show SMILES CC(C)CCCCOC(=O)c1cccnc1
Show InChI InChI=1S/C13H19NO2/c1-11(2)6-3-4-9-16-13(15)12-7-5-8-14-10-12/h5,7-8,10-11H,3-4,6,9H2,1-2H3
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n/an/an/a 1.80E+3n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM92668
PNG
(Auxiliary substrate, 1a)
Show SMILES CCCCCCOC(=O)c1cccnc1
Show InChI InChI=1S/C12H17NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h6-8,10H,2-5,9H2,1H3
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n/an/an/a 1.40E+3n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM92667
PNG
(Auxiliary substrate, 12a)
Show SMILES CCCCCOC(=O)c1cccnc1
Show InChI InChI=1S/C11H15NO2/c1-2-3-4-8-14-11(13)10-6-5-7-12-9-10/h5-7,9H,2-4,8H2,1H3
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n/an/an/a 5.90E+3n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM92669
PNG
(Auxiliary substrate, 14a)
Show SMILES CCCCCCCCOC(=O)c1cccnc1
Show InChI InChI=1S/C14H21NO2/c1-2-3-4-5-6-7-11-17-14(16)13-9-8-10-15-12-13/h8-10,12H,2-7,11H2,1H3
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n/an/an/a 2.10E+3n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM92670
PNG
(Auxiliary substrate, 16a)
Show SMILES CC\C=C\CCOC(=O)c1cccnc1
Show InChI InChI=1S/C12H15NO2/c1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11/h3-4,6-8,10H,2,5,9H2,1H3/b4-3+
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n/an/an/a 1.30E+3n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM92671
PNG
(Auxiliary substrate, 18a)
Show SMILES C=CCCOC(=O)c1cccnc1
Show InChI InChI=1S/C10H11NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h2,4-6,8H,1,3,7H2
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n/an/an/a 1.20E+4n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))		BDBM92672
PNG
(Auxiliary substrate, 20a)
Show SMILES O=C(OCC1CCCC1)c1cccnc1
Show InChI InChI=1S/C12H15NO2/c14-12(11-6-3-7-13-8-11)15-9-10-4-1-2-5-10/h3,6-8,10H,1-2,4-5,9H2
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n/an/an/a 1.60E+3n/an/an/an/an/a



McGill University



Assay Description
All UV/Vis spectra of the enzyme-ligand complexes were obtained on a Cary 5000 UV/Vis spectrophotometer.

Chembiochem 13: 2527-36 (2012)


Article DOI: 10.1002/cbic.201200524
BindingDB Entry DOI: 10.7270/Q2PR7TKM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%