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Compile Data Set for Download or QSAR

Found 119 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2E1'   
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))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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9.98E+3n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2E1


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50240850
PNG
((2-Isothiocyanato-ethyl)-benzene | CHEMBL151649 | ...)
Show SMILES S=C=NCCc1ccccc1
Show InChI InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
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1.10E+4n/an/an/an/an/an/an/an/a



University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of human CYP2E1 expressed in Escherichia coli MV1304 assessed as reduction in 7-EFC O-de-ethylation activity by spectrofluorometry based d...


Drug Metab Dispos 41: 858-69 (2013)


Article DOI: 10.1124/dmd.112.050609
BindingDB Entry DOI: 10.7270/Q2V69MBS
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate after 5 to 30 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 2239-49 (2012)


Article DOI: 10.1124/dmd.112.047928
BindingDB Entry DOI: 10.7270/Q2Z039WT
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50310823
PNG
(CHEMBL1078442 | bergamottin)
Show SMILES CC(C)=CCC\C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12
Show InChI InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
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4.00E+4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 2E1


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50027780
PNG
(CHEMBL1908229)
Show SMILES CC(OC(C)(C)C)C#C
Show InChI InChI=1S/C8H14O/c1-6-7(2)9-8(3,4)5/h1,7H,2-5H3
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1.00E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rabbit cytochrome P450 CYP2E1 measured by 7-EFC O-deethylation activity


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50027781
PNG
(DIALLYLSULFONE | Diallylsulfone)
Show SMILES C=CCS(=O)(=O)CC=C
Show InChI InChI=1S/C6H10O2S/c1-3-5-9(7,8)6-4-2/h3-4H,1-2,5-6H2
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1.88E+5n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP2E1 measured by P-nitrophenol (PNP) hydroxylase activity


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50027798
PNG
(CHEMBL1908221)
Show SMILES CC(C)(C)C#C
Show InChI InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
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1.00E+6n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rabbit cytochrome P450 CYP2E1 measured by 7-EFC O-deethylation activity


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50088436
PNG
(BS-749 | CHEBI:76987 | METACETAMOL | Metacetamol)
Show SMILES CC(=O)Nc1cccc(O)c1
Show InChI InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
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9.50E+6n/an/an/an/an/an/an/an/a



Pacific University Oregon

Curated by ChEMBL


Assay Description
Inhibition of human CYP2E1 assessed as chlorzoxazone 6-hydroxylase activity by HPLC analysis


Drug Metab Dispos 40: 1460-5 (2012)


Article DOI: 10.1124/dmd.112.045492
BindingDB Entry DOI: 10.7270/Q27H1M9T
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158914
PNG
(3-(1-Benzyl-1H-imidazol-4-yl)-pyridine | CHEMBL178...)
Show SMILES C(c1ccccc1)n1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C15H13N3/c1-2-5-13(6-3-1)10-18-11-15(17-12-18)14-7-4-8-16-9-14/h1-9,11-12H,10H2
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n/an/a 580n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50010231
PNG
(CHEMBL107217 | Ditiocarb sodium | Sodium salt of D...)
Show SMILES CCN(CC)C([S-])=S
Show InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1
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n/an/a 850n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)


BindingDB Entry DOI: 10.7270/Q2B27T2W
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50110231
PNG
(3-(3-Nitro-phenyl)-3-{2-[4-(pyridin-2-ylamino)-but...)
Show SMILES OC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H23N5O6/c26-18(8-4-10-22-17-7-1-2-9-21-17)23-13-19(27)24-16(12-20(28)29)14-5-3-6-15(11-14)25(30)31/h1-3,5-7,9,11,16H,4,8,10,12-13H2,(H,21,22)(H,23,26)(H,24,27)(H,28,29)
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n/an/a 850n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P8S
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158925
PNG
(Bis-(5-pyridin-3-yl-thiophen-2-ylmethyl)-amine | C...)
Show SMILES C(NCc1ccc(s1)-c1cccnc1)c1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C20H17N3S2/c1-3-15(11-21-9-1)19-7-5-17(24-19)13-23-14-18-6-8-20(25-18)16-4-2-10-22-12-16/h1-12,23H,13-14H2
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n/an/a 860n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50183063
PNG
((2R,4R)-2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazo...)
Show SMILES C[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
Show InChI InChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat liver CYP2E1


J Med Chem 49: 4437-41 (2006)


Article DOI: 10.1021/jm0511435
BindingDB Entry DOI: 10.7270/Q2GH9JR1
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM31682
PNG
(imidazole-dioxolane, 32)
Show SMILES FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
Show InChI InChI=1S/C16H18ClFN2O2/c17-14-3-1-13(2-4-14)5-6-16(11-20-8-7-19-12-20)21-10-15(9-18)22-16/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Queen's University



Assay Description
CYP2E1 hydroxylation of p-nitrophenol was determined by the spectrophotometric measurement of 4-nitrocatechol. Briefly, reaction mixture consisting o...


Bioorg Med Chem 17: 2461-75 (2009)


Article DOI: 10.1016/j.bmc.2009.01.078
BindingDB Entry DOI: 10.7270/Q2WQ0250
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158919
PNG
(3-Thiophen-2-yl-pyridine | CHEMBL179618 | US860970...)
Show SMILES c1csc(c1)-c1cccnc1
Show InChI InChI=1S/C9H7NS/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1-7H
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n/an/a 4.10E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12352
PNG
(3-(1-methyl-1H-imidazol-4-yl)pyridine | CHEMBL3609...)
Show SMILES Cn1cnc(c1)-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-6-9(11-7-12)8-3-2-4-10-5-8/h2-7H,1H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158920
PNG
(3-(3-Methyl-1H-imidazol-4-yl)-pyridine | CHEMBL179...)
Show SMILES C[n+]1c[nH]cc1-c1cccnc1
Show InChI InChI=1S/C9H9N3/c1-12-7-11-6-9(12)8-3-2-4-10-5-8/h2-7H,1H3/p+1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158923
PNG
(5-Pyridin-3-yl-thiophene-2-carbaldehyde oxime | CH...)
Show SMILES O=NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H8N2OS/c13-12-7-9-3-4-10(14-9)8-2-1-5-11-6-8/h1-6H,7H2
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n/an/a 4.20E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50183062
PNG
(1-((2-(2-(4-chlorophenyl)ethyl)-1,3-dioxolan-2-yl)...)
Show SMILES Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
Show InChI InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
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n/an/a 5.00E+3n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat liver CYP2E1


J Med Chem 49: 4437-41 (2006)


Article DOI: 10.1021/jm0511435
BindingDB Entry DOI: 10.7270/Q2GH9JR1
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM19188
PNG
(7-(3-chlorobenzyloxy)-4-(methylamino)methyl-coumar...)
Show SMILES CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12
Show InChI InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2E1


J Med Chem 52: 6685-706 (2009)


Article DOI: 10.1021/jm9010127
BindingDB Entry DOI: 10.7270/Q2DR2VJ6
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50183058
PNG
((2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazo...)
Show SMILES C[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
Show InChI InChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16+/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat liver CYP2E1


J Med Chem 49: 4437-41 (2006)


Article DOI: 10.1021/jm0511435
BindingDB Entry DOI: 10.7270/Q2GH9JR1
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12358
PNG
(3-(4-methylthiophen-3-yl)pyridine | CHEMBL179704 |...)
Show SMILES Cc1cscc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-6-12-7-10(8)9-3-2-4-11-5-9/h2-7H,1H3
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n/an/a 6.30E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12351
PNG
(3-(3-methylthiophen-2-yl)pyridine | CHEMBL179669 |...)
Show SMILES Cc1ccsc1-c1cccnc1
Show InChI InChI=1S/C10H9NS/c1-8-4-6-12-10(8)9-3-2-5-11-7-9/h2-7H,1H3
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n/an/a 6.90E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158913
PNG
(2-Fluoro-5-thiophen-3-yl-pyridine | CHEMBL179005 |...)
Show SMILES Fc1ccc(cn1)-c1ccsc1
Show InChI InChI=1S/C9H6FNS/c10-9-2-1-7(5-11-9)8-3-4-12-6-8/h1-6H
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n/an/a 7.20E+3n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM190404
PNG
(US9180183, SC12)
Show SMILES CCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Show InChI InChI=1S/C45H73N6O12P/c1-4-6-8-10-12-14-16-18-20-22-38(52)60-33-37(63-39(53)23-21-19-17-15-13-11-9-7-5-2)34-62-64(56,57)61-29-28-47-43(54)36-26-24-35(25-27-36)32-51-42-40(48-45(51)55)41(46)49-44(50-42)59-31-30-58-3/h24-27,37H,4-23,28-34H2,1-3H3,(H,47,54)(H,48,55)(H,56,57)(H2,46,49,50)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)


BindingDB Entry DOI: 10.7270/Q2B27T2W
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM189322
PNG
(US9173935, SC12)
Show SMILES CCCCCCCCCCCC(=O)OCC(CCP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Show InChI InChI=1S/C46H75N6O11P/c1-4-6-8-10-12-14-16-18-20-22-39(53)61-35-38(63-40(54)23-21-19-17-15-13-11-9-7-5-2)28-33-64(57,58)62-30-29-48-44(55)37-26-24-36(25-27-37)34-52-43-41(49-46(52)56)42(47)50-45(51-43)60-32-31-59-3/h24-27,38H,4-23,28-35H2,1-3H3,(H,48,55)(H,49,56)(H,57,58)(H2,47,50,51)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)


BindingDB Entry DOI: 10.7270/Q2JS9P8S
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50017203
PNG
(CHEMBL3287379)
Show SMILES Fc1cc(N2C[C@H](CNc3ccon3)OC2=O)c(F)c(F)c1N1CCC(=O)C=C1
Show InChI InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)/t11-/m0/s1
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n/an/a 9.60E+3n/an/an/an/an/an/a



MicuRx Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 (unknown origin)


J Med Chem 57: 4487-97 (2014)


Article DOI: 10.1021/jm401931e
BindingDB Entry DOI: 10.7270/Q2M90B64
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50396352
PNG
(CHEMBL2170062)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2E1


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50396352
PNG
(CHEMBL2170062)
Show SMILES Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1
Show InChI InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Esteve

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes


J Med Chem 55: 8211-24 (2012)


Article DOI: 10.1021/jm3007323
BindingDB Entry DOI: 10.7270/Q2Z89DJM
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50183068
PNG
(1-((2-(4-chlorophenethyl)-1,3-dithiolan-2-yl)methy...)
Show SMILES Clc1ccc(CCC2(Cn3ccnc3)SCCS2)cc1
Show InChI InChI=1S/C15H17ClN2S2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
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n/an/a 1.40E+4n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat liver CYP2E1


J Med Chem 49: 4437-41 (2006)


Article DOI: 10.1021/jm0511435
BindingDB Entry DOI: 10.7270/Q2GH9JR1
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50444546
PNG
(CHEMBL2414256)
Show SMILES CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H25Cl2N7/c1-23(2,3)32-22(29-30-31-32)21(15-4-6-16(24)7-5-15)28-13-12-27-19-10-11-26-20-14-17(25)8-9-18(19)20/h4-11,14,21,28H,12-13H2,1-3H3,(H,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis


Citation and Details

Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50183064
PNG
((2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazo...)
Show SMILES C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
Show InChI InChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat liver CYP2E1


J Med Chem 49: 4437-41 (2006)


Article DOI: 10.1021/jm0511435
BindingDB Entry DOI: 10.7270/Q2GH9JR1
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50032693
PNG
(CHEBI:66901 | IVACAFTOR | Ivacaftor | Kalydeco | V...)
Show SMILES CC(C)(C)c1cc(c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O)C(C)(C)C
Show InChI InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 (unknown origin)


J Med Chem 57: 9776-95 (2014)


Article DOI: 10.1021/jm5012808
BindingDB Entry DOI: 10.7270/Q2TH8P9K
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis


Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50444547
PNG
(CHEMBL3099819)
Show SMILES Cc1ccc(cc1)C(NCCNc1ccnc2cc(Cl)ccc12)c1nnnn1C(C)(C)C
Show InChI InChI=1S/C24H28ClN7/c1-16-5-7-17(8-6-16)22(23-29-30-31-32(23)24(2,3)4)28-14-13-27-20-11-12-26-21-15-18(25)9-10-19(20)21/h5-12,15,22,28H,13-14H2,1-4H3,(H,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS/MS analysis


Citation and Details

Article DOI: 10.1021/ml400311r
BindingDB Entry DOI: 10.7270/Q2SQ91TK
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 20 mins by LC-MS analysis


Bioorg Med Chem 21: 4904-13 (2013)


Article DOI: 10.1016/j.bmc.2013.06.067
BindingDB Entry DOI: 10.7270/Q2WH2RD3
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12357
PNG
(3-(1H-imidazol-4-yl)pyridine | CHEMBL178516 | JMC5...)
Show SMILES c1nc(c[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)
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n/an/a 2.55E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Rattus norvegicus (rat))
BDBM50183069
PNG
((2S,4R)-2-[2-(4-chlorophenyl)ethyl]-2-[(1H-imidazo...)
Show SMILES C[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
Show InChI InChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16+/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Queen's University

Curated by ChEMBL


Assay Description
Inhibition of rat liver CYP2E1


J Med Chem 49: 4437-41 (2006)


Article DOI: 10.1021/jm0511435
BindingDB Entry DOI: 10.7270/Q2GH9JR1
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50358201
PNG
(CHEMBL1921976)
Show SMILES CNC(=O)c1ccc2cc(ccc2c1)[C@@]1(O)CCn2cncc12
Show InChI InChI=1S/C18H17N3O2/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21/h2-5,8-11,23H,6-7H2,1H3,(H,19,22)/t18-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human B-lymphoblastoid cell microsomal CYP2E1 assessed as 4-nitrophenol hydroxylation preincubated for 5 mins with substrate


Bioorg Med Chem 19: 6383-99 (2011)


Article DOI: 10.1016/j.bmc.2011.08.066
BindingDB Entry DOI: 10.7270/Q2X63NDF
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158911
PNG
(CHEMBL179529 | Methyl-(5-pyridin-3-yl-thiophen-2-y...)
Show SMILES CNc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c1-11-10-5-4-9(13-10)8-3-2-6-12-7-8/h2-7,11H,1H3
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n/an/a 3.11E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50158916
PNG
(5-Pyridin-3-yl-thiophene-2-carbaldehyde | CHEMBL17...)
Show SMILES O=Cc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H7NOS/c12-7-9-3-4-10(13-9)8-2-1-5-11-6-8/h1-7H
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n/an/a 3.43E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12341
PNG
(CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...)
Show SMILES NCc1ccc(s1)-c1cccnc1
Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
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n/an/a 4.02E+4n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration value against human cytochrome P-450 2E1


J Med Chem 48: 224-39 (2005)


Article DOI: 10.1021/jm049696n
BindingDB Entry DOI: 10.7270/Q2T154DB
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50380515
PNG
(CHEMBL2019024)
Show SMILES Cc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H13N3S/c1-10-5-6-12-13(8-10)17-14(16-12)18-9-11-4-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50380517
PNG
(CHEMBL2019026)
Show SMILES Nc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C13H12N4S/c14-9-4-5-11-12(7-9)17-13(16-11)18-8-10-3-1-2-6-15-10/h1-7H,8,14H2,(H,16,17)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)


Article DOI: 10.1021/jm201346g
BindingDB Entry DOI: 10.7270/Q2QV3NHG
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50059654
PNG
(CHEMBL2144409)
Show SMILES Cc1ccc(cn1)-c1ncn(n1)-c1ccc(Nc2nccc(n2)-c2cccc(c2)N2CCOCC2)cc1
Show InChI InChI=1S/C28H26N8O/c1-20-5-6-22(18-30-20)27-31-19-36(34-27)24-9-7-23(8-10-24)32-28-29-12-11-26(33-28)21-3-2-4-25(17-21)35-13-15-37-16-14-35/h2-12,17-19H,13-16H2,1H3,(H,29,32,33)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 (unknown origin)


J Med Chem 58: 72-95 (2015)


Article DOI: 10.1021/jm501212r
BindingDB Entry DOI: 10.7270/Q2JH3NVZ
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50237622
PNG
(4-(4-Chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4...)
Show SMILES NC1(Cc2ccc(Cl)cc2)CCN(CC1)c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1


J Med Chem 51: 2147-57 (2008)


Article DOI: 10.1021/jm701437d
BindingDB Entry DOI: 10.7270/Q2X63NV8
More data for this
Ligand-Target Pair
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