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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A' and Ligand = 'BDBM50014323'   
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 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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20n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


BindingDB Entry DOI: 10.7270/Q2183895
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 3.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
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 6n/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval,

Curated by ChEMBL




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


Article DOI: 10.1016/j.ejmech.2017.04.042
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 6n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
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 6n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 expressed in Escherichia coli membranes assessed as reduction in 7-ethoxyresorufin O-deethylation activity


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
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




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



Birla Institute of Technology

Curated by ChEMBL




Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
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




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



De Montfort University

Curated by ChEMBL




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 19n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)-mediated demethylation of resorufin methyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
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 30n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL




Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
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 30n/an/an/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 by P450-Glo luminescence assay


J Med Chem 59: 4601-10 (2016)


BindingDB Entry DOI: 10.7270/Q2D220JZ
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 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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n/an/a 49n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 20: 6008-12 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.072
BindingDB Entry DOI: 10.7270/Q28S4Q41
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 60n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL




Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
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 60n/an/an/an/an/an/a



Laboratory of Medicinal Chemistry, Endocrinology and Nephrology Unit, CHU de Québec - Research Center, Québec, Québec, Canada; Department of Molecular Medicine, Faculty of Medicine, Université Laval,

Curated by ChEMBL




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


Article DOI: 10.1016/j.ejmech.2017.04.042
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 234n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mi...


Bioorg Med Chem 25: 750-758 (2017)


Article DOI: 10.1016/j.bmc.2016.11.051
BindingDB Entry DOI: 10.7270/Q2HD7XM9
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 340n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes


Bioorg Med Chem Lett 27: 2443-2449 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.006
BindingDB Entry DOI: 10.7270/Q2WQ05X3
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>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL




Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
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>1.00E+4n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL




Eur J Med Chem 130: 320-327 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.032
BindingDB Entry DOI: 10.7270/Q2JQ139G
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 3.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL




J Med Chem 61: 224-250 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01300
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 3.20E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2 preincubated for 5 mins before fluorescent substrate addition by fluorescence assay


Bioorg Med Chem Lett 24: 3234-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.06.026
BindingDB Entry DOI: 10.7270/Q2DV1MHH
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 3.26E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay


ACS Med Chem Lett 5: 999-1004 (2014)


Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)