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Compile Data Set for Download or QSAR

Found 129 hits of ic50 for UniProtKB: P05181   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366426
PNG
(CHEMBL4161819)
Show SMILES Cl.Cl.CCc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C12H14N2S/c1-2-9-5-6-14-8-11(9)12-4-3-10(7-13)15-12/h3-6,8H,2,7,13H2,1H3
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n/an/a 230n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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))
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))
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/a37



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))
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


(Homo sapiens (Human))
BDBM50366334
PNG
(CHEMBL4173133)
Show SMILES Cl.Cl.CCc1ccncc1-c1ccc(CN)o1
Show InChI InChI=1S/C12H14N2O/c1-2-9-5-6-14-8-11(9)12-4-3-10(7-13)15-12/h3-6,8H,2,7,13H2,1H3
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n/an/a 920n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366407
PNG
(CHEMBL4169324)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccoc1
Show InChI InChI=1S/C14H12N2O2/c15-7-11-1-2-14(18-11)13-8-16-5-3-12(13)10-4-6-17-9-10/h1-6,8-9H,7,15H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366379
PNG
(CHEMBL4165249)
Show SMILES Cl.Cl.CCCc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C13H16N2S/c1-2-3-10-6-7-15-9-12(10)13-5-4-11(8-14)16-13/h4-7,9H,2-3,8,14H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366410
PNG
(CHEMBL4163694)
Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccco1
Show InChI InChI=1S/C12H10N2O/c13-6-1-3-10-9-14-7-5-11(10)12-4-2-8-15-12/h2,4-5,7-9H,6,13H2
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n/an/a 1.90E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366401
PNG
(CHEMBL4169721)
Show SMILES Cl.Cl.CCCc1ccncc1-c1ccc(CN)o1
Show InChI InChI=1S/C13H16N2O/c1-2-3-10-6-7-15-9-12(10)13-5-4-11(8-14)16-13/h4-7,9H,2-3,8,14H2,1H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366393
PNG
(CHEMBL4176100)
Show SMILES Cl.Cl.Cc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C11H12N2S/c1-8-4-5-13-7-10(8)11-3-2-9(6-12)14-11/h2-5,7H,6,12H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366399
PNG
(CHEMBL4168669)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccco1
Show InChI InChI=1S/C14H12N2OS/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2
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n/an/a 3.10E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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))
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))
BDBM50366406
PNG
(CHEMBL4174365)
Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccoc1
Show InChI InChI=1S/C12H10N2O/c13-5-1-2-10-8-14-6-3-12(10)11-4-7-15-9-11/h3-4,6-9H,5,13H2
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n/an/a 4.20E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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


(Homo sapiens (Human))
BDBM50366402
PNG
(CHEMBL4172462)
Show SMILES Cl.Cl.COc1ccncc1-c1ccc(CN)s1
Show InChI InChI=1S/C11H12N2OS/c1-14-10-4-5-13-7-9(10)11-3-2-8(6-12)15-11/h2-5,7H,6,12H2,1H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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


(Homo sapiens (Human))
BDBM50366411
PNG
(CHEMBL4160749)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccoc1
Show InChI InChI=1S/C14H12N2OS/c15-7-11-1-2-14(18-11)13-8-16-5-3-12(13)10-4-6-17-9-10/h1-6,8-9H,7,15H2
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n/an/a 5.50E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366404
PNG
(CHEMBL4162449)
Show SMILES Cl.Cl.COc1ccncc1-c1ccc(CN)o1
Show InChI InChI=1S/C11H12N2O2/c1-14-10-4-5-13-7-9(10)11-3-2-8(6-12)15-11/h2-5,7H,6,12H2,1H3
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n/an/a 5.90E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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))
BDBM50366395
PNG
(CHEMBL4175869)
Show SMILES Cl.Cl.NCc1ccc(s1)-c1cnccc1-c1ccccc1
Show InChI InChI=1S/C16H14N2S/c17-10-13-6-7-16(19-13)15-11-18-9-8-14(15)12-4-2-1-3-5-12/h1-9,11H,10,17H2
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n/an/a 6.80E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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))
BDBM50366394
PNG
(CHEMBL4159065)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccccc1
Show InChI InChI=1S/C16H14N2O/c17-10-13-6-7-16(19-13)15-11-18-9-8-14(15)12-4-2-1-3-5-12/h1-9,11H,10,17H2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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
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US Patent
n/an/a 9.20E+3n/an/an/an/an/a37



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
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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))
BDBM50366435
PNG
(CHEMBL4161400)
Show SMILES Cl.Cl.NCc1ccc(o1)-c1cnccc1-c1ccco1
Show InChI InChI=1S/C14H12N2O2/c15-8-10-3-4-14(18-10)12-9-16-6-5-11(12)13-2-1-7-17-13/h1-7,9H,8,15H2
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n/an/a 9.40E+3n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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))
BDBM50341409
PNG
(CHEMBL4176771)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(O[C@@H]2CCOC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C25H23F2N5O5S/c1-13-18-7-14(9-21(23(18)31-25(28)30-13)37-17-5-6-36-12-17)15-8-20(24(35-2)29-11-15)32-38(33,34)22-4-3-16(26)10-19(22)27/h3-4,7-11,17,32H,5-6,12H2,1-2H3,(H2,28,30,31)/t17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as reduction in 6-Hydroxychlorzoxazone formation using chlorzoxazone as substrate after 10 to...


J Med Chem 61: 6087-6109 (2018)


BindingDB Entry DOI: 10.7270/Q28K7CNP
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50452361
PNG
(CHEMBL4218749)
Show SMILES COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
Show InChI InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2E1 expressed in yeast cells


Bioorg Med Chem Lett 27: 5409-5414 (2017)


BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50341408
PNG
(CHEMBL4166594)
Show SMILES CNc1nc(C)c2cc(cc(OC3CCOCC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C27H27F2N5O5S/c1-15-20-10-16(12-23(25(20)33-27(30-2)32-15)39-19-6-8-38-9-7-19)17-11-22(26(37-3)31-14-17)34-40(35,36)24-5-4-18(28)13-21(24)29/h4-5,10-14,19,34H,6-9H2,1-3H3,(H,30,32,33)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as reduction in 6-Hydroxychlorzoxazone formation using chlorzoxazone as substrate after 10 to...


J Med Chem 61: 6087-6109 (2018)


BindingDB Entry DOI: 10.7270/Q28K7CNP
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50341410
PNG
(CHEMBL4166144)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(F)cc1F)-c1cc(OC2CCOCC2)c2nc(N)nc(C)c2c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-9-15(11-22(24(19)32-26(29)31-14)38-18-5-7-37-8-6-18)16-10-21(25(36-2)30-13-16)33-39(34,35)23-4-3-17(27)12-20(23)28/h3-4,9-13,18,33H,5-8H2,1-2H3,(H2,29,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as reduction in 6-Hydroxychlorzoxazone formation using chlorzoxazone as substrate after 10 to...


J Med Chem 61: 6087-6109 (2018)


BindingDB Entry DOI: 10.7270/Q28K7CNP
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50236754
PNG
(CHEMBL4082473)
Show SMILES O.CS(O)(=O)=O.COc1ccc2n(cc(CN3CCN(C)CC3)c2c1)S(=O)(=O)c1ccccc1Br
Show InChI InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Suven Life Sciences Ltd

Curated by ChEMBL


Assay Description
Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)


J Med Chem 60: 1843-1859 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01662
BindingDB Entry DOI: 10.7270/Q27S7R1X
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


(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))
BDBM50341416
PNG
(CHEMBL4174909)
Show SMILES CNc1nc(C)c2cc(cc(O[C@@H]3CCOC3)c2n1)-c1cnc(OC)c(NS(=O)(=O)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C26H25F2N5O5S/c1-14-19-8-15(10-22(38-18-6-7-37-13-18)24(19)32-26(29-2)31-14)16-9-21(25(36-3)30-12-16)33-39(34,35)23-5-4-17(27)11-20(23)28/h4-5,8-12,18,33H,6-7,13H2,1-3H3,(H,29,31,32)/t18-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as reduction in 6-Hydroxychlorzoxazone formation using chlorzoxazone as substrate after 10 to...


J Med Chem 61: 6087-6109 (2018)


BindingDB Entry DOI: 10.7270/Q28K7CNP
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366392
PNG
(CHEMBL4172417)
Show SMILES Cl.Cl.Cc1ccncc1-c1ccc(CN)o1
Show InChI InChI=1S/C11H12N2O/c1-8-4-5-13-7-10(8)11-3-2-9(6-12)14-11/h2-5,7H,6,12H2,1H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366398
PNG
(CHEMBL4164113)
Show SMILES Cl.Cl.NCC#Cc1cnccc1-c1ccccc1
Show InChI InChI=1S/C14H12N2/c15-9-4-7-13-11-16-10-8-14(13)12-5-2-1-3-6-12/h1-3,5-6,8,10-11H,9,15H2
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n/an/a 1.50E+4n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366405
PNG
(CHEMBL4175429)
Show SMILES Cl.Cl.CCc1ccncc1C#CCN
Show InChI InChI=1S/C10H12N2/c1-2-9-5-7-12-8-10(9)4-3-6-11/h5,7-8H,2,6,11H2,1H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366337
PNG
(CHEMBL4167560)
Show SMILES Cl.Cl.COc1ccncc1C#CCN
Show InChI InChI=1S/C9H10N2O/c1-12-9-4-6-11-7-8(9)3-2-5-10/h4,6-7H,5,10H2,1H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM12348
PNG
(3-(pyridin-3-yl)prop-2-yn-1-amine | CHEMBL360541 |...)
Show SMILES NCC#Cc1cccnc1
Show InChI InChI=1S/C8H8N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,5,9H2
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n/an/a 1.90E+4n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50366391
PNG
(CHEMBL4173088)
Show SMILES Cl.Cl.Cc1ccncc1C#CCN
Show InChI InChI=1S/C9H10N2/c1-8-4-6-11-7-9(8)3-2-5-10/h4,6-7H,5,10H2,1H3
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n/an/a 1.90E+4n/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by addition of NADPH-regenerating sy...


J Med Chem 61: 7065-7086 (2018)


BindingDB Entry DOI: 10.7270/Q2QN69B5
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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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))
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))
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))
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



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/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


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


(Homo sapiens (Human))
BDBM50247812
PNG
(CHEMBL3742114)
Show SMILES CCOC(=O)C1=C(CN2CCOCC2)NC(=NC1c1ccc(F)cc1Br)c1nccs1
Show InChI InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Sunshine Lake Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 (unknown origin)


Bioorg Med Chem 25: 1042-1056 (2017)


BindingDB Entry DOI: 10.7270/Q2ZC85F1
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



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/MS analysis


ACS Med Chem Lett 4: 1198-202 (2013)


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