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PDB code 4I8V

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 21 hits 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 1A1

  (478/478 = 100%)
(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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45n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A1-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
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast microsomal membranes by fluorescence assay


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


BindingDB Entry DOI: 10.7270/Q2GF0X2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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)


BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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)


Article DOI: 10.1016/j.bmcl.2017.07.010
BindingDB Entry DOI: 10.7270/Q2B56N85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...


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

  (478/478 = 100%)
(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 1A1

  (478/478 = 100%)
(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



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 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

  (478/478 = 100%)
(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 1A1

  (478/478 = 100%)
(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 43n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl 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

  (478/478 = 100%)
(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


Assay Description
Inhibition of recombinant human CYP1A1 expressed in Escherichia coli DH5[alpha] using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate in pres...


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 1A1

  (478/478 = 100%)
(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



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


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 1A1

  (478/478 = 100%)
(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



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 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

  (478/478 = 100%)
(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



Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate in pre...


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


Article DOI: 10.1016/j.ejmech.2017.04.042
BindingDB Entry DOI: 10.7270/Q26Q20QW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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 380n/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)


BindingDB Entry DOI: 10.7270/Q2MP55TT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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 2.70E+3n/an/an/an/an/an/a



CHU de Qu£bec-Research Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 incubated for 25 mins using 7-ethyl-O-resorufin substrate in presence of NADPH regenerating system by fluoresc...


J Med Chem 61: 9229-9245 (2018)


BindingDB Entry DOI: 10.7270/Q23J3GM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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


Assay Description
Inhibition of recombinant human CYP1A1 expressed in yeast cells using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assay


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

  (478/478 = 100%)
(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



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 transfected in HEK293 cells assessed as cell toxicity


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


BindingDB Entry DOI: 10.7270/Q2GF0X2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A expressed in HEK293 cells by fluorescence assay


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


BindingDB Entry DOI: 10.7270/Q2GF0X2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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



De Montfort University

Curated by ChEMBL


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


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


Article DOI: 10.1016/j.bmcl.2017.07.010
BindingDB Entry DOI: 10.7270/Q2B56N85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A

  (478/478 = 100%)
(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


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


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

  (478/478 = 100%)
(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 3.20E+3n/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 transfected in HEK293 cells assessed as protection against CYP1A1 mediated B[a]P toxicity by measuring B[a]P EC50 at 20 uM...


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


BindingDB Entry DOI: 10.7270/Q2GF0X2H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output