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Compile Data Set for Download or QSAR

Found 376 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1B1'   
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))
BDBM50236955
PNG
(CHEMBL4059677)
Show SMILES O=C(\C=C\c1ccc2ccccc2c1)c1cccnc1
Show InChI InChI=1S/C18H13NO/c20-18(17-6-3-11-19-13-17)10-8-14-7-9-15-4-1-2-5-16(15)12-14/h1-13H/b10-8+
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n/an/an/an/a 500n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in human A2780 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 at 0...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236955
PNG
(CHEMBL4059677)
Show SMILES O=C(\C=C\c1ccc2ccccc2c1)c1cccnc1
Show InChI InChI=1S/C18H13NO/c20-18(17-6-3-11-19-13-17)10-8-14-7-9-15-4-1-2-5-16(15)12-14/h1-13H/b10-8+
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n/an/an/an/a 1.00E+3n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 at 0.02 u...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/an/an/a 1.10E+3n/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in MDA-MB-468 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 at 6....


Bioorg Med Chem Lett 27: 5400-5403 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/an/an/a 3.30E+3n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
In vitro Binding affinity towards 5-hydroxytryptamine 3 receptor was determined


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/an/an/a 5.10E+3n/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in MDA-MB-468 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 at 20...


Bioorg Med Chem Lett 27: 5400-5403 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50453918
PNG
(CHEMBL4078418)
Show SMILES CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3
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n/an/an/an/a 5.20E+3n/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in MDA-MB-468 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 at 20...


Bioorg Med Chem Lett 27: 5400-5403 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236947
PNG
(CHEMBL4092737)
Show SMILES COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+
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n/an/an/an/a 8.30E+3n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Antagonistic activity against stimulation of GTP (gamma) 35 S binding by glutamate in membranes from CHO cells expressing human Metabotropic glutamat...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50452363
PNG
(CHEMBL4212722)
Show SMILES COc1cccc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C15H13NO2/c1-18-14-4-2-3-12(11-14)5-6-15(17)13-7-9-16-10-8-13/h2-11H,1H3/b6-5+
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n/an/an/an/a 1.00E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50269353
PNG
(CHEMBL4105559)
Show SMILES COc1ccccc1\C=C\C(=O)c1ccc[nH]1
Show InChI InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+
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n/an/an/an/a 1.00E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 transfected in HEK293 cells assessed as cisplatin EC50 at 6 times IC50 by MTT assay (Rvb = 65 uM)


Bioorg Med Chem Lett 27: 3683-3687 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50269354
PNG
(CHEMBL1335197)
Show SMILES Clc1ccccc1\C=C\C(=O)c1ccc[nH]1
Show InChI InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+
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n/an/an/an/a 1.00E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 transfected in HEK293 cells assessed as cisplatin EC50 at 6 times IC50 by MTT assay (Rvb = 65 uM)


Bioorg Med Chem Lett 27: 3683-3687 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50452356
PNG
(CHEMBL4214111)
Show SMILES COc1cc(OC)cc(\C=C\C(=O)c2ccncc2)c1
Show InChI InChI=1S/C16H15NO3/c1-19-14-9-12(10-15(11-14)20-2)3-4-16(18)13-5-7-17-8-6-13/h3-11H,1-2H3/b4-3+
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n/an/an/an/a 1.00E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50452362
PNG
(CHEMBL4209004)
Show SMILES COc1ccccc1\C=C\C(=O)c1ccncc1
Show InChI InChI=1S/C15H13NO2/c1-18-15-5-3-2-4-13(15)6-7-14(17)12-8-10-16-11-9-12/h2-11H,1H3/b7-6+
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n/an/an/an/a 1.00E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50452355
PNG
(CHEMBL2237710)
Show SMILES COc1ccc(\C=C\C(=O)c2ccncc2)c(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-7-5-13(16(21-2)17(15)22-3)4-6-14(19)12-8-10-18-11-9-12/h4-11H,1-3H3/b6-4+
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n/an/an/an/a 1.00E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC...


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

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/an/an/a 3.50E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in human A2780 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 at 0...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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n/an/an/an/a 4.00E+4n/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in HEK293 cells assessed as potentiation of cisplatin-induced cytotoxicity by measuring cisplatin EC50 at 0.016 ...


Eur J Med Chem 129: 159-174 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.016
BindingDB Entry DOI: 10.7270/Q26T0PX4
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23409
PNG
(3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-...)
Show SMILES COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
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3n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human liver microsomes CYP1B1 expressed in baculovirus infected insect cells coexpressing human NADPH-cytochrome P450 reductase using 7...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50252405
PNG
(CHEMBL556353 | Pifithrin-Alpha)
Show SMILES Br.Cc1ccc(cc1)C(=O)Cn1c2CCCCc2sc1=N
Show InChI InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
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4.40n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
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5.60n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23415
PNG
(5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
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7n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23415
PNG
(5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
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7n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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16n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in Escherichia coli coexpressing human NADPH-cytochrome P450 reductase using 7-ethoxyresorufin as su...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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16n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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16n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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16n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23414
PNG
(5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chr...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
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16n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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23n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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23n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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27n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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27n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)

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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30n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50344054
PNG
(3',5-dihydroxy-4',6,7-trimethoxy flavone | 6-metho...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
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35n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 (unknown origin)


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50344054
PNG
(3',5-dihydroxy-4',6,7-trimethoxy flavone | 6-metho...)
Show SMILES COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1
Show InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
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35n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
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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41n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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43n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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44n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence ...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50432677
PNG
(CHEMBL2347756)
Show SMILES O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1
Show InChI InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2
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53n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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56n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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64n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50045924
PNG
((E)-3,5-stilbenediol | (E)-5-(2-phenylethenyl)-1,3...)
Show SMILES Oc1cc(O)cc(\C=C\c2ccccc2)c1
Show InChI InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
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74.3 -42.3n/an/an/an/an/a8.037



University of Tokyo



Assay Description
The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.


Chem Biol 14: 613-21 (2007)


Article DOI: 10.1016/j.chembiol.2007.05.004
BindingDB Entry DOI: 10.7270/Q2S46QDG
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50113260
PNG
(CHEMBL3601434)
Show SMILES Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O4/c1-10-7-12-16(21-10)9-14(20)17-13(19)8-15(22-18(12)17)11-5-3-2-4-6-11/h2-9,20H,1H3
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100n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50113261
PNG
(CHEMBL3601435)
Show SMILES O=c1cc(oc2c3cccnc3ccc12)-c1ccccc1
Show InChI InChI=1S/C18H11NO2/c20-16-11-17(12-5-2-1-3-6-12)21-18-13-7-4-10-19-15(13)9-8-14(16)18/h1-11H
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120n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50061117
PNG
(6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol |...)
Show SMILES CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1
Show InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
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148n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Competitive inhibition of human liver microsomes CYP1B1 expressed in supersomes coexpressing NADPH-CYP reductase using 7-Ethoxyresorufin as substrate...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23926
PNG
((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...)
Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
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177 -40.1n/an/an/an/an/a8.037



University of Tokyo



Assay Description
The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.


Chem Biol 14: 613-21 (2007)


Article DOI: 10.1016/j.chembiol.2007.05.004
BindingDB Entry DOI: 10.7270/Q2S46QDG
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50113259
PNG
(CHEMBL3601433)
Show SMILES Cc1cc2c(ccc3c2oc(cc3=O)-c2ccccc2)o1
Show InChI InChI=1S/C18H12O3/c1-11-9-14-16(20-11)8-7-13-15(19)10-17(21-18(13)14)12-5-3-2-4-6-12/h2-10H,1H3
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180n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM23411
PNG
(5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
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220n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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260n/an/an/an/an/an/an/an/a



University of Crete

Curated by ChEMBL


Assay Description
Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-ethoxyresorufin to resorufin


Bioorg Med Chem 19: 2842-9 (2011)


Article DOI: 10.1016/j.bmc.2011.03.042
BindingDB Entry DOI: 10.7270/Q2V69JXK
More data for this
Ligand-Target Pair
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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300n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH-P450 reductase using 4-estradiol as substrate in presence ...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50247272
PNG
(5-(4-fluorostyryl)benzene-1,3-diol | CHEMBL451311 ...)
Show SMILES Oc1cc(O)cc(\C=C\c2ccc(F)cc2)c1
Show InChI InChI=1S/C14H11FO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
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323 -38.5n/an/an/an/an/a8.037



University of Tokyo



Assay Description
The ethoxyresorufin-O-deethylase (EROD) assay is used to test the activity of CYP1B1.


Chem Biol 14: 613-21 (2007)


Article DOI: 10.1016/j.chembiol.2007.05.004
BindingDB Entry DOI: 10.7270/Q2S46QDG
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50113262
PNG
(CHEMBL3601436)
Show SMILES O=c1cc(oc2c3OCOc3ccc12)-c1ccccc1
Show InChI InChI=1S/C16H10O4/c17-12-8-14(10-4-2-1-3-5-10)20-15-11(12)6-7-13-16(15)19-9-18-13/h1-8H,9H2
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480n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
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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500n/an/an/an/an/an/an/an/a



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1B1 (unknown origin) expressed in supersomes coexpressing NADPH-CYP reductase using 7-ethoxyresorufin as substrate after...


Eur J Med Chem 135: 296-306 (2017)

More data for this
Ligand-Target Pair
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