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BDBM9461 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one::Biochanin A (2)::Biochanin A (BCA)::Biochanin A, 9::CHEMBL131921::cid_5280373

SMILES: COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O

InChI Key: InChIKey=WUADCCWRTIWANL-UHFFFAOYSA-N

Data: 8 KI  13 IC50  3 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 22 hits for monomerid = 9461   
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
Carbonic anhydrase 12


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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Article
PubMed
53 -9.92n/an/an/an/an/an/a25



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration ass...


Bioorg Med Chem 23: 7219-25 (2015)


Article DOI: 10.1016/j.bmc.2015.10.018
BindingDB Entry DOI: 10.7270/Q2862J84
More data for this
Ligand-Target Pair
Carbonic anhydrase 7


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
372 -8.77n/an/an/an/an/an/a25



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assa...


Bioorg Med Chem 23: 7219-25 (2015)


Article DOI: 10.1016/j.bmc.2015.10.018
BindingDB Entry DOI: 10.7270/Q2862J84
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
2.03E+3n/an/an/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate


Bioorg Med Chem 17: 530-6 (2009)


Article DOI: 10.1016/j.bmc.2008.11.076
BindingDB Entry DOI: 10.7270/Q2SJ1KFH
More data for this
Ligand-Target Pair
Carbonic anhydrase 4


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
7.08E+3 -7.02n/an/an/an/an/an/a25



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assa...


Bioorg Med Chem 23: 7219-25 (2015)


Article DOI: 10.1016/j.bmc.2015.10.018
BindingDB Entry DOI: 10.7270/Q2862J84
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
>1.00E+4>-6.82n/an/an/an/an/an/a25



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assa...


Bioorg Med Chem 23: 7219-25 (2015)


Article DOI: 10.1016/j.bmc.2015.10.018
BindingDB Entry DOI: 10.7270/Q2862J84
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
>1.00E+4>-6.82n/an/an/an/an/an/a25



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assa...


Bioorg Med Chem 23: 7219-25 (2015)


Article DOI: 10.1016/j.bmc.2015.10.018
BindingDB Entry DOI: 10.7270/Q2862J84
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
1.20E+4 -6.98 3.40E+4n/an/an/an/a7.037



Ohio State University



Assay Description
Inhibition of human placental aromatase was determined by monitoring the amount of 3H2O released as the enzyme converts [1beta-3H]androst-4-ene-3,17-...


J Med Chem 47: 4032-40 (2004)


Article DOI: 10.1021/jm0306024
BindingDB Entry DOI: 10.7270/Q2RJ4GP7
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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1.20E+4 -6.98 3.40E+4n/an/an/an/a7.037



Ohio State University



Assay Description
Inhibition of human placental aromatase was determined by monitoring the amount of 3H2O released as the enzyme converts [1beta-3H]androst-4-ene-3,17-...


Bioorg Med Chem 13: 4063-70 (2005)


Article DOI: 10.1016/j.bmc.2005.03.050
BindingDB Entry DOI: 10.7270/Q2TB154R
More data for this
Ligand-Target Pair
Pancreatic lipase


(Sus scrofa (Pig))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Chungbuk National University

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic lipase pre-incubated for 15 mins before p-nitrophenylbutyrate substrate addition by microplate reader based method


Bioorg Med Chem Lett 25: 3455-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.017
BindingDB Entry DOI: 10.7270/Q2H41T73
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a 1.13E+5n/an/an/an/an/an/a



American University of Ras Al Khaimah

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)


Eur J Med Chem 102: 375-86 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.010
BindingDB Entry DOI: 10.7270/Q2ZC84Q6
More data for this
Ligand-Target Pair
Lipoxygenase-1


(Glycine max (soybean))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a 1.00E+5n/an/an/an/a8.025



University of Karachi



Assay Description
A mixture of test compound (10 μL; 1 mM) in MeOH, type-1B lipoxygenase (EC 1.13.11.12; from soyabean) (20 μL; 70 units) in 0.1 M aqueous ph...


J Enzyme Inhib Med Chem 25: 440-4 (2010)


Article DOI: 10.1080/14756360903179484
BindingDB Entry DOI: 10.7270/Q2V986X3
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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n/an/a 1.08E+4n/an/an/an/a7.4537



Cardiff University



Assay Description
Inhibition assay of human testes mcrosomal 17 beta-hydroxysteroid dehydrogenase for the reduction of androstenedione.


J Enzym Inhib 16: 35-45 (2001)


BindingDB Entry DOI: 10.7270/Q2SX6BRB
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PCBioAssay
n/an/an/an/a 5.59E+4n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q27P8WT7
More data for this
Ligand-Target Pair
Dopamine D5 receptor


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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n/an/an/an/a 0.00334n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: Val Watts Assay Provider Affiliation: Purdue University Grant Title: Allosteric Modulators of D1 Receptors Grant Number: 1 X01 MH0776...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2MW2FJG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a 3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells


J Nat Prod 55: 1529-1560 (1992)


Article DOI: 10.1021/np50089a001
BindingDB Entry DOI: 10.7270/Q2J966CC
More data for this
Ligand-Target Pair
Carbonyl reductase [NADPH] 1


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a 1.27E+4n/an/an/an/an/an/a



Universität Tübingen

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate


Bioorg Med Chem 17: 530-6 (2009)


Article DOI: 10.1016/j.bmc.2008.11.076
BindingDB Entry DOI: 10.7270/Q2SJ1KFH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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n/an/a 1.13E+5n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of aromatase


Bioorg Med Chem 20: 2603-13 (2012)


Article DOI: 10.1016/j.bmc.2012.02.042
BindingDB Entry DOI: 10.7270/Q29S1S24
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a 1.60E+6n/an/an/an/an/an/a



Meijo University

Curated by ChEMBL


Assay Description
Antagonist activity at androgen receptor in human MDA-kb2 cells assessed as inhibition of DHT-induced luciferase activity by luciferase reporter gene...


Bioorg Med Chem Lett 19: 4706-10 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.073
BindingDB Entry DOI: 10.7270/Q26T0MNQ
More data for this
Ligand-Target Pair
Fatty acid synthase


(Plasmodium falciparum)
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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n/an/a 10.2n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsome CYP19


Bioorg Med Chem Lett 20: 3050-64 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.113
BindingDB Entry DOI: 10.7270/Q2CJ8FFS
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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n/an/a 9.90E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 17beta-HSD2 expressed in HEK293 cell lysate assessed as conversion of radiolabeled estrone to estradiol


J Med Chem 51: 4188-99 (2008)


Article DOI: 10.1021/jm800054h
BindingDB Entry DOI: 10.7270/Q2Q81F0N
More data for this
Ligand-Target Pair
STAT3


(Homo sapiens (Human))
BDBM9461
PNG
(5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one...)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
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n/an/an/an/a>5.57E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute (TSRI) Assay...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZMV
More data for this
Ligand-Target Pair