Compile Data Set for Download or QSAR
Found 26 Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A2' and Ligand = 'BDBM50236897'
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataKi:  3.00E+3nMAssay Description:Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-ethoxyresorufin O-deethylation (EROD)More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2VQ33X3PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataKi:  2.30E+4nMAssay Description:Mechanism based inhibition of human cytochrome P450 1A2 measured by formation of 6-hydroxywarfarinMore data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2VQ33X3PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataKi:  6.80E+4nMAssay Description:Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2183895PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 300nMAssay Description:Inhibition of CYP1A2 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate additionMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2DR2XBBPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 1.30E+3nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 30 mins by LC-MS analysisMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q29K4D50PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 1.40E+3nMAssay Description:Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxy-3-cyanocoumarin as substrateMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2TQ6335PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 1.40E+3nMAssay Description:Inhibition of human recombinant CYP1A2 using CEC as substrate incubated for 30 mins by fluorimetryMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q22V2J1PPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 1.50E+3nMAssay Description:Inhibition of CYP1A2 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2QF8VPZPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 1.90E+3nMT: 2°CAssay Description:The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2B27T2WUS Patent
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 1.90E+3nMAssay Description:The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2JS9P8SUS Patent
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 2.20E+3nMpH: 7.4Assay Description:Specific aspects of the incubation conditions for each assay (e.g., protein concentration, incubation time, etc.) are defined in Walsky & Obach, 2004...More data for this Ligand-Target Pair
In DepthDetails
BindingDB Entry DOI: 10.7270/Q2416V6HUS Patent
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assayMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2CF9TKGPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 2.30E+3nMAssay Description:Inhibition of human CYP1A2 in presence of NADPH by luciferase reporter gene assayMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2CF9TKGPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 2.42E+3nMAssay Description:Inhibition of human recombinant CYP1A2 expressed in insect microsomesMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2Z89C75PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 2.42E+3nMAssay Description:Inhibition of human CYP1A2 expressed in baculovirus-infected insect microsomesMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2765FM6PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 2.42E+3nMAssay Description:Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomesMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q22J6BP4PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 2.42E+3nMAssay Description:Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomesMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q23B6008PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 3.04E+3nMAssay Description:Inhibition of human CYP1A2More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2WH2Q7FPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 3.04E+3nMAssay Description:Inhibition of human CYP1A2More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q29G5NPZPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 3.60E+3nMAssay Description:Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation after 4 to 40 mins in presence of NADPH by LCMS analysisMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2K076SBPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 3.62E+3nMAssay Description:Inhibition of CYP1A2 in human liver microsomeMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q261122XPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 4.52E+3nMAssay Description:Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measur...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q24171JFPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 4.52E+3nMAssay Description:Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measur...More data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q24171JFPubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 5.70E+3nMAssay Description:Inhibition of human CYP1A2 by fluorescence methodMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2QF8XB9PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 5.70E+3nMAssay Description:Inhibition of human CYP1A2 by fluorescence methodMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q2QF8XB9PubMed
TargetCytochrome P450 1A2(Homo sapiens (Human))
F. Hoffmann-La Roche Ltd.

Curated by ChEMBL
LigandPNGBDBM50236897(3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H...)copy SMILEScopy InChI
Affinity DataIC50: 6.29E+3nMAssay Description:Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 5 to 15 minsMore data for this Ligand-Target Pair
In DepthDetails Article
BindingDB Entry DOI: 10.7270/Q21J9D2QPubMed