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Compile Data Set for Download or QSAR

Found 4 hits of ph data 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


(Rattus norvegicus (rat))
BDBM31652
PNG
(imidazole-dioxolane, 3)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3)O2)cc1
Show InChI InChI=1S/C22H23ClN2O2S/c23-19-8-6-18(7-9-19)10-11-22(16-25-13-12-24-17-25)26-14-20(27-22)15-28-21-4-2-1-3-5-21/h1-9,12-13,17,20H,10-11,14-16H2/t20-,22+/m0/s1
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.437



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


(Rattus norvegicus (rat))
BDBM31658
PNG
(imidazole-dioxolane, 10)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Br)cc3)O2)cc1
Show InChI InChI=1S/C22H22BrClN2O2S/c23-18-3-7-21(8-4-18)29-14-20-13-27-22(28-20,15-26-12-11-25-16-26)10-9-17-1-5-19(24)6-2-17/h1-8,11-12,16,20H,9-10,13-15H2/t20-,22+/m0/s1
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.437



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


(Rattus norvegicus (rat))
BDBM31657
PNG
(imidazole-dioxolane, 9)
Show SMILES Oc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
Show InChI InChI=1S/C22H23ClN2O3S/c23-18-3-1-17(2-4-18)9-10-22(15-25-12-11-24-16-25)27-13-20(28-22)14-29-21-7-5-19(26)6-8-21/h1-8,11-12,16,20,26H,9-10,13-15H2/t20-,22+/m0/s1
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.437



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


(Rattus norvegicus (rat))
BDBM31656
PNG
(imidazole-dioxolane, 8)
Show SMILES Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccncc3)O2)cc1
Show InChI InChI=1S/C21H22ClN3O2S/c22-18-3-1-17(2-4-18)5-8-21(15-25-12-11-24-16-25)26-13-19(27-21)14-28-20-6-9-23-10-7-20/h1-4,6-7,9-12,16,19H,5,8,13-15H2/t19-,21+/m0/s1
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.437



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