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Compile Data Set for Download or QSAR

Found 626 hits from De Montfort University   
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 1A


(Homo sapiens (Human))
BDBM50452361
PNG
(CHEMBL4218749)
Show SMILES COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-10-12(11-16(21-2)17(15)22-3)4-5-14(19)13-6-8-18-9-7-13/h4-11H,1-3H3/b5-4+
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280n/an/an/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Competitive inhibition of human CYP1A1 using 7-ethoxyresorufin as substrate


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

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/a 4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in HEK293 cells using CEC as substrate preincubated for 30 mins followed by substrate addition measured af...


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))
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/a 4n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in HEK293 cells using CEC as substrate preincubated for 30 mins followed by substrate addition measured af...


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/a 5n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Effective concentration required against wild type HIV-1 reverse transcriptase


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))
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/a 8n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additi...


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/a 8n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 cells using 7-ethoxyresorufin as substrate after 10 mins by fluorescence a...


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))
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/a 9n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Effective concentration required against L100I mutant HIV-1 reverse transcriptase


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 1A


(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/a 10n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(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/a 10n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/a 10n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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 1A


(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/a 10n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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
3D
3D Structure (crystal)
Cytochrome P450 1A


(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/a 12n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in supersomes (unknown origin)


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
3D
3D Structure (crystal)
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236946
PNG
(CHEMBL4063333)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1
Show InChI InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+
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n/an/a 15n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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))
BDBM50237133
PNG
(CHEMBL4072091)
Show SMILES COc1ccccc1\C=C\C(=O)c1cccnc1
Show InChI InChI=1S/C15H13NO2/c1-18-15-7-3-2-5-12(15)8-9-14(17)13-6-4-10-16-11-13/h2-11H,1H3/b9-8+
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n/an/a 15n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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 1A


(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/a 18n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 in supersomes (unknown origin)


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
3D
3D Structure (crystal)
Cytochrome P450 1B1


(Homo sapiens (Human))
BDBM50236951
PNG
(CHEMBL4063471)
Show SMILES COc1ccc(\C=C\C(=O)c2cccnc2)cc1OC
Show InChI InChI=1S/C16H15NO3/c1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)13-4-3-9-17-11-13/h3-11H,1-2H3/b7-5+
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n/an/a 19n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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 1A


(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/a 20n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(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/a 20n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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/a 22n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate ad...


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

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


(Homo sapiens (Human))
BDBM50237132
PNG
(CHEMBL4071959)
Show SMILES O=C(\C=C\c1cccnc1)c1cccc2ccccc12
Show InChI InChI=1S/C18H13NO/c20-18(11-10-14-5-4-12-19-13-14)17-9-3-7-15-6-1-2-8-16(15)17/h1-13H/b11-10+
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n/an/a 23n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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 1A


(Homo sapiens (Human))
BDBM42528
PNG
((E)-3-(1-naphthalenyl)-1-pyridin-4-yl-2-propen-1-o...)
Show SMILES O=C(\C=C\c1cccc2ccccc12)c1ccncc1
Show InChI InChI=1S/C18H13NO/c20-18(16-10-12-19-13-11-16)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-13H/b9-8+
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n/an/a 28n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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


(Homo sapiens (Human))
BDBM50236949
PNG
(CHEMBL1413330)
Show SMILES O=C(\C=C\c1ccc2OCOc2c1)c1cccnc1
Show InChI InChI=1S/C15H11NO3/c17-13(12-2-1-7-16-9-12)5-3-11-4-6-14-15(8-11)19-10-18-14/h1-9H,10H2/b5-3+
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n/an/a 29n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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 1A


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



De Montfort University

Curated by ChEMBL


Assay Description
In vitro inhibition of TNF-alpha converting enzyme.


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
3D
3D Structure (crystal)
Cytochrome P450 1A


(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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin as substrate after 10 mins by fluorescence assay


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate ad...


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

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


(Homo sapiens (Human))
BDBM50236952
PNG
(CHEMBL2237709)
Show SMILES COc1ccc(\C=C\C(=O)c2cccnc2)c(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+
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n/an/a 31n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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))
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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay


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

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


(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/a 32n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


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

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


(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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

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


(Homo sapiens (Human))
BDBM50236950
PNG
(CHEMBL4099058)
Show SMILES COc1cccc(\C=C\C(=O)c2cccnc2)c1
Show InChI InChI=1S/C15H13NO2/c1-18-14-6-2-4-12(10-14)7-8-15(17)13-5-3-9-16-11-13/h2-11H,1H3/b8-7+
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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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 1A


(Homo sapiens (Human))
BDBM42528
PNG
((E)-3-(1-naphthalenyl)-1-pyridin-4-yl-2-propen-1-o...)
Show SMILES O=C(\C=C\c1cccc2ccccc12)c1ccncc1
Show InChI InChI=1S/C18H13NO/c20-18(16-10-12-19-13-11-16)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-13H/b9-8+
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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate measured after 10 mins by fluorescence...


Bioorg Med Chem Lett 27: 5409-5414 (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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay


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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay


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

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


(Homo sapiens (Human))
BDBM50236948
PNG
(CHEMBL4080095)
Show SMILES O=C(\C=C\c1cccnc1)c1ccc2ccc3ccccc3c2c1
Show InChI InChI=1S/C22H15NO/c24-22(12-7-16-4-3-13-23-15-16)19-11-10-18-9-8-17-5-1-2-6-20(17)21(18)14-19/h1-15H/b12-7+
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n/an/a 48n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibitory concentration against progesterone stimulated alkaline phosphatase activity in T47D human breast carcinoma cell line


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/a 50n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay


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

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


(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/a 50n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by subst...


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay


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

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/a 53n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate preincubated for 30 mins followed by substrate additi...


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/a 54n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1B1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay


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

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


(Homo sapiens (Human))
BDBM50452361
PNG
(CHEMBL4218749)
Show SMILES COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-10-12(11-16(21-2)17(15)22-3)4-5-14(19)13-6-8-18-9-7-13/h4-11H,1-3H3/b5-4+
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n/an/a 58n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate ad...


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

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


(Homo sapiens (Human))
BDBM50237137
PNG
(CHEMBL4098125)
Show SMILES O=C(\C=C\c1cccnc1)c1cc2ccccc2c2ccccc12
Show InChI InChI=1S/C22H15NO/c24-22(12-11-16-6-5-13-23-15-16)21-14-17-7-1-2-8-18(17)19-9-3-4-10-20(19)21/h1-15H/b12-11+
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De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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))
BDBM50236945
PNG
(CHEMBL4065284)
Show SMILES Clc1cccc(c1)C(=O)\C=C\c1cccnc1
Show InChI InChI=1S/C14H10ClNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+
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Article
PubMed
n/an/a 59n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


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))
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/a 60n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate ad...


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

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/a 60n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1B1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate ad...


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

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


(Homo sapiens (Human))
BDBM50452361
PNG
(CHEMBL4218749)
Show SMILES COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
Show InChI InChI=1S/C17H17NO4/c1-20-15-10-12(11-16(21-2)17(15)22-3)4-5-14(19)13-6-8-18-9-7-13/h4-11H,1-3H3/b5-4+
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n/an/a 61n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin as substrate measured after 10 mins by fluorescence assay


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

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


(Homo sapiens (Human))
BDBM50452359
PNG
(CHEMBL4205073)
Show SMILES CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC
Show InChI InChI=1S/C18H19NO4/c1-4-23-17-12-13(11-16(21-2)18(17)22-3)5-6-15(20)14-7-9-19-10-8-14/h5-12H,4H2,1-3H3/b6-5+
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n/an/a 63n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in HEK293 cells using 7-ethoxyresorufin as substrate pretreated for 30 mins followed by substrate ad...


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

More data for this
Ligand-Target Pair
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