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PubMed code 22863525

Compile data set for download or QSAR
Found 36 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 1B1


(Homo sapiens (Human))		BDBM50390427
PNG
(CHEMBL2071343)
Show SMILES COc1ccccc1\C=C\c1ccc(SC)cc1
Show InChI InChI=1S/C16H16OS/c1-17-16-6-4-3-5-14(16)10-7-13-8-11-15(18-2)12-9-13/h3-12H,1-2H3/b10-7+
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n/an/a 300n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390438
PNG
(CHEMBL2071353)
Show SMILES CSc1ccc(\C=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C15H13ClS/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-11H,1H3/b9-6+
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n/an/a 300n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390437
PNG
(CHEMBL2071352)
Show SMILES COc1cc(OC)c(\C=C\c2ccc(SC)cc2)c(OC)c1
Show InChI InChI=1S/C18H20O3S/c1-19-14-11-17(20-2)16(18(12-14)21-3)10-7-13-5-8-15(22-4)9-6-13/h5-12H,1-4H3/b10-7+
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n/an/a 400n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390437
PNG
(CHEMBL2071352)
Show SMILES COc1cc(OC)c(\C=C\c2ccc(SC)cc2)c(OC)c1
Show InChI InChI=1S/C18H20O3S/c1-19-14-11-17(20-2)16(18(12-14)21-3)10-7-13-5-8-15(22-4)9-6-13/h5-12H,1-4H3/b10-7+
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n/an/a 500n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390428
PNG
(CHEMBL2071344)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+
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n/an/a 500n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390436
PNG
(CHEMBL2071351)
Show SMILES COc1cc(OC)c(\C=C\c2ccc(SC)cc2)cc1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-12-18(21-3)17(20-2)11-14(16)8-5-13-6-9-15(22-4)10-7-13/h5-12H,1-4H3/b8-5+
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n/an/a 800n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390436
PNG
(CHEMBL2071351)
Show SMILES COc1cc(OC)c(\C=C\c2ccc(SC)cc2)cc1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-12-18(21-3)17(20-2)11-14(16)8-5-13-6-9-15(22-4)10-7-13/h5-12H,1-4H3/b8-5+
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n/an/a 900n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390435
PNG
(CHEMBL2071350)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-12-9-14(17(20-2)18(16)21-3)8-5-13-6-10-15(22-4)11-7-13/h5-12H,1-4H3/b8-5+
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n/an/a 900n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390438
PNG
(CHEMBL2071353)
Show SMILES CSc1ccc(\C=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C15H13ClS/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-11H,1H3/b9-6+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390427
PNG
(CHEMBL2071343)
Show SMILES COc1ccccc1\C=C\c1ccc(SC)cc1
Show InChI InChI=1S/C16H16OS/c1-17-16-6-4-3-5-14(16)10-7-13-8-11-15(18-2)12-9-13/h3-12H,1-2H3/b10-7+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390435
PNG
(CHEMBL2071350)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-12-9-14(17(20-2)18(16)21-3)8-5-13-6-10-15(22-4)11-7-13/h5-12H,1-4H3/b8-5+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390430
PNG
(CHEMBL2071346)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1OC
Show InChI InChI=1S/C17H18O2S/c1-18-16-6-4-5-14(17(16)19-2)10-7-13-8-11-15(20-3)12-9-13/h4-12H,1-3H3/b10-7+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390428
PNG
(CHEMBL2071344)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390433
PNG
(CHEMBL2071348)
Show SMILES COc1ccc(OC)c(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-8-11-17(19-2)14(12-15)7-4-13-5-9-16(20-3)10-6-13/h4-12H,1-3H3/b7-4+
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n/an/a 1.10E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390434
PNG
(CHEMBL2071349)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-10-14(11-16(12-15)19-2)5-4-13-6-8-17(20-3)9-7-13/h4-12H,1-3H3/b5-4+
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n/an/a 1.40E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390434
PNG
(CHEMBL2071349)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-10-14(11-16(12-15)19-2)5-4-13-6-8-17(20-3)9-7-13/h4-12H,1-3H3/b5-4+
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n/an/a 1.50E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390430
PNG
(CHEMBL2071346)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1OC
Show InChI InChI=1S/C17H18O2S/c1-18-16-6-4-5-14(17(16)19-2)10-7-13-8-11-15(20-3)12-9-13/h4-12H,1-3H3/b10-7+
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n/an/a 1.80E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390432
PNG
(CHEMBL2071347)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-9-8-14(17(12-15)19-2)7-4-13-5-10-16(20-3)11-6-13/h4-12H,1-3H3/b7-4+
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n/an/a 2.00E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390432
PNG
(CHEMBL2071347)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-9-8-14(17(12-15)19-2)7-4-13-5-10-16(20-3)11-6-13/h4-12H,1-3H3/b7-4+
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n/an/a 2.40E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390431
PNG
(CHEMBL74189)
Show SMILES COc1cc(\C=C\c2ccc(SC)cc2)cc(OC)c1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+
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n/an/a 2.60E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390431
PNG
(CHEMBL74189)
Show SMILES COc1cc(\C=C\c2ccc(SC)cc2)cc(OC)c1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+
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n/an/a 3.60E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390433
PNG
(CHEMBL2071348)
Show SMILES COc1ccc(OC)c(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-8-11-17(19-2)14(12-15)7-4-13-5-9-16(20-3)10-6-13/h4-12H,1-3H3/b7-4+
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n/an/a 3.80E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390434
PNG
(CHEMBL2071349)
Show SMILES COc1cc(OC)cc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-10-14(11-16(12-15)19-2)5-4-13-6-8-17(20-3)9-7-13/h4-12H,1-3H3/b5-4+
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n/an/a 5.00E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50390429
PNG
(CHEMBL2071345)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)cc1
Show InChI InChI=1S/C16H16OS/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
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n/an/a 5.50E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1B1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390437
PNG
(CHEMBL2071352)
Show SMILES COc1cc(OC)c(\C=C\c2ccc(SC)cc2)c(OC)c1
Show InChI InChI=1S/C18H20O3S/c1-19-14-11-17(20-2)16(18(12-14)21-3)10-7-13-5-8-15(22-4)9-6-13/h5-12H,1-4H3/b10-7+
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n/an/a 6.50E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390431
PNG
(CHEMBL74189)
Show SMILES COc1cc(\C=C\c2ccc(SC)cc2)cc(OC)c1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+
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n/an/a 7.00E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390427
PNG
(CHEMBL2071343)
Show SMILES COc1ccccc1\C=C\c1ccc(SC)cc1
Show InChI InChI=1S/C16H16OS/c1-17-16-6-4-3-5-14(16)10-7-13-8-11-15(18-2)12-9-13/h3-12H,1-2H3/b10-7+
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n/an/a 7.50E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390432
PNG
(CHEMBL2071347)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-9-8-14(17(12-15)19-2)7-4-13-5-10-16(20-3)11-6-13/h4-12H,1-3H3/b7-4+
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n/an/a 8.10E+3n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390428
PNG
(CHEMBL2071344)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+
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n/an/a 1.15E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390438
PNG
(CHEMBL2071353)
Show SMILES CSc1ccc(\C=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C15H13ClS/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-11H,1H3/b9-6+
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n/an/a 1.45E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390436
PNG
(CHEMBL2071351)
Show SMILES COc1cc(OC)c(\C=C\c2ccc(SC)cc2)cc1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-12-18(21-3)17(20-2)11-14(16)8-5-13-6-9-15(22-4)10-7-13/h5-12H,1-4H3/b8-5+
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n/an/a 1.50E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390430
PNG
(CHEMBL2071346)
Show SMILES COc1cccc(\C=C\c2ccc(SC)cc2)c1OC
Show InChI InChI=1S/C17H18O2S/c1-18-16-6-4-5-14(17(16)19-2)10-7-13-8-11-15(20-3)12-9-13/h4-12H,1-3H3/b10-7+
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n/an/a 2.20E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390429
PNG
(CHEMBL2071345)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)cc1
Show InChI InChI=1S/C16H16OS/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
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n/an/a 2.30E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))		BDBM50390429
PNG
(CHEMBL2071345)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)cc1
Show InChI InChI=1S/C16H16OS/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+
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n/an/a 2.80E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390433
PNG
(CHEMBL2071348)
Show SMILES COc1ccc(OC)c(\C=C\c2ccc(SC)cc2)c1
Show InChI InChI=1S/C17H18O2S/c1-18-15-8-11-17(19-2)14(12-15)7-4-13-5-9-16(20-3)10-6-13/h4-12H,1-3H3/b7-4+
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n/an/a 3.95E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50390435
PNG
(CHEMBL2071350)
Show SMILES COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1OC
Show InChI InChI=1S/C18H20O3S/c1-19-16-12-9-14(17(20-2)18(16)21-3)8-5-13-6-10-15(22-4)11-7-13/h5-12H,1-4H3/b8-5+
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n/an/a>5.00E+4n/an/an/an/an/an/a



Poznan University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 by spectrophotometry based 7-ethoxyresorufin O-deethylation enzyme assay

Bioorg Med Chem 20: 5117-26 (2012)


Article DOI: 10.1016/j.bmc.2012.07.012
BindingDB Entry DOI: 10.7270/Q251408M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%