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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 270.2
BDBM19459
Purchase
Wt: 177.1
BDBM50076963
Purchase
Wt: 334.3
BDBM50219337
Wt: 179.1
BDBM50283598
Wt: 324.3
BDBM50283599
Wt: 149.1
BDBM50283600
Wt: 250.2
BDBM50283601
Wt: 280.2
BDBM50283602
Wt: 264.2
BDBM50283603
Wt: 280.2
BDBM50283604
Wt: 147.1
BDBM50350757
Purchase
Wt: 253.2
BDBM50226273

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 195 hits in this display   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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24n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha


Bioorg Med Chem Lett 11: 1839-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00318-3
BindingDB Entry DOI: 10.7270/Q29P325H
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50350757
PNG
(CHEMBL1818432)
Show SMILES OC[C@@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5+,6+/m0/s1
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110n/an/an/an/an/an/an/an/a



Technische Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibitory activity against beta-glucosidase of sweet almond


Bioorg Med Chem Lett 9: 615-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00042-6
BindingDB Entry DOI: 10.7270/Q2V40VQH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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370n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha


Bioorg Med Chem Lett 11: 1839-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00318-3
BindingDB Entry DOI: 10.7270/Q29P325H
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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2.96E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Tested for the displacement [3H]-PIA from Adenosine A1 receptor in rat brain membrane


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of specific [3H]-PIA binding from adenosine A1 receptor in rat brain membranes.


J Med Chem 39: 781-8 (1996)


Article DOI: 10.1021/jm950661k
BindingDB Entry DOI: 10.7270/Q2M32TV4
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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5.00E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Alpha glucosidase


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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1.04E+4n/an/an/an/an/an/an/an/a



SUN Yat-sen (Zhongshan) University

Curated by ChEMBL


Assay Description
Inhibition of yeast alpha-glucosidase by genistein


Bioorg Med Chem Lett 14: 2947-50 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.035
BindingDB Entry DOI: 10.7270/Q2QR4WKM
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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3.60E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.


J Med Chem 39: 781-8 (1996)


Article DOI: 10.1021/jm950661k
BindingDB Entry DOI: 10.7270/Q2M32TV4
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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3.60E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement [3H]-CGS-21,680 from Adenosine A2A receptor in rat striatal membrane.


J Med Chem 39: 398-406 (1996)


Article DOI: 10.1021/jm9504823
BindingDB Entry DOI: 10.7270/Q2M61JBR
More data for this
Ligand-Target Pair
Alpha glucosidase


(Homo sapiens)
BDBM50076963
PNG
((3R,5R)-2-Hydroxymethyl-1-methyl-piperidine-3,4,5-...)
Show SMILES CN1CC(O)C(O)C(O)C1CO
Show InChI InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3
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5.40E+4n/an/an/an/an/an/a6.55n/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory potency for brewer's yeast alpha-glucosidase in 0.1 M sodium phosphate buffer at pH 6.55.


Bioorg Med Chem Lett 9: 1255-60 (1999)


Article DOI: 10.1016/s0960-894x(99)00175-4
BindingDB Entry DOI: 10.7270/Q2MK6C2S
More data for this
Ligand-Target Pair
Alpha glucosidase


(Homo sapiens)
BDBM50350757
PNG
(CHEMBL1818432)
Show SMILES OC[C@@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5+,6+/m0/s1
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8.60E+4n/an/an/an/an/an/an/an/a



Technische Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-glucosidase of yeast


Bioorg Med Chem Lett 9: 615-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00042-6
BindingDB Entry DOI: 10.7270/Q2V40VQH
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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1.00E+5n/an/an/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human aromatase expressed in CHO cells


Bioorg Med Chem 16: 8466-70 (2008)


Article DOI: 10.1016/j.bmc.2008.08.034
BindingDB Entry DOI: 10.7270/Q2CV4JN9
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens)
BDBM50076963
PNG
((3R,5R)-2-Hydroxymethyl-1-methyl-piperidine-3,4,5-...)
Show SMILES CN1CC(O)C(O)C(O)C1CO
Show InChI InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3
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3.69E+5n/an/an/an/an/an/a6.5n/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory potency for brewer's yeast alpha-glucosidase in 0.01 mM EDTA, 0.01 mM PIPES and 0.2 M NaOAc at pH 6.5.


Bioorg Med Chem Lett 9: 1255-60 (1999)


Article DOI: 10.1016/s0960-894x(99)00175-4
BindingDB Entry DOI: 10.7270/Q2MK6C2S
More data for this
Ligand-Target Pair
Alpha-L-fucosidase I


(Homo sapiens)
BDBM50076963
PNG
((3R,5R)-2-Hydroxymethyl-1-methyl-piperidine-3,4,5-...)
Show SMILES CN1CC(O)C(O)C(O)C1CO
Show InChI InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3
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5.30E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant against Alpha-Fucosidase


Bioorg Med Chem Lett 2: 33-36 (1992)


Article DOI: 10.1016/S0960-894X(00)80649-6
BindingDB Entry DOI: 10.7270/Q2FF3SV0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 0.200n/an/an/an/an/an/a



Griffith University

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Nat Prod 69: 14-7 (2006)


Article DOI: 10.1021/np050229y
BindingDB Entry DOI: 10.7270/Q2FJ2GHF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 1.30n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from recombinant human ERbeta expressed in 293T cells


Bioorg Med Chem Lett 15: 5562-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.010
BindingDB Entry DOI: 10.7270/Q2N879CK
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Alpha glucosidase


(Homo sapiens)
BDBM50226273
PNG
(CHEMBL3349431)
Show SMILES OCN(CO)[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C9H19NO7/c11-2-9(17)1-5(10(3-12)4-13)6(14)7(15)8(9)16/h5-8,11-17H,1-4H2/t5-,6-,7+,8-,9-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Alpha-D-glucosidase inhibitory activity and enzyme inhibition in vitro against porcine sucrase


J Med Chem 29: 1038-46 (1986)


Article DOI: 10.1021/jm00156a023
BindingDB Entry DOI: 10.7270/Q27P8ZZV
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 6.80n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from recombinant human ERbeta


Bioorg Med Chem 15: 5828-36 (2007)


Article DOI: 10.1016/j.bmc.2007.05.071
BindingDB Entry DOI: 10.7270/Q2125SCZ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of EGFR


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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 7n/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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 9.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor beta expressed in Escherichia coli


J Med Chem 48: 3953-79 (2005)


Article DOI: 10.1021/jm058173s
BindingDB Entry DOI: 10.7270/Q2QF8SF0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 9.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human LBD of of ERalpha


Bioorg Med Chem Lett 17: 118-22 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.088
BindingDB Entry DOI: 10.7270/Q2XW4JFX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 9.70n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERbeta by radioligand binding assay


Bioorg Med Chem Lett 17: 902-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.066
BindingDB Entry DOI: 10.7270/Q2222TD0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor beta (ERbeta)


Bioorg Med Chem Lett 13: 2399-403 (2003)


Article DOI: 10.1016/s0960-894x(03)00394-9
BindingDB Entry DOI: 10.7270/Q2TB169D
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta


Bioorg Med Chem Lett 14: 4925-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.029
BindingDB Entry DOI: 10.7270/Q2TM79K8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta


Bioorg Med Chem Lett 15: 4520-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.008
BindingDB Entry DOI: 10.7270/Q20864VH
More data for this
Ligand-Target Pair
Estrogen-related receptor alpha


(Homo sapiens)
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human ERalpha


Bioorg Med Chem Lett 17: 4053-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.068
BindingDB Entry DOI: 10.7270/Q2V124HV
More data for this
Ligand-Target Pair
Alpha glucosidase


(Homo sapiens)
BDBM50283602
PNG
(6a-Hydroxymethyl-2-phenylamino-4,5,6,6a-tetrahydro...)
Show SMILES OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O
Show InChI InChI=1S/C13H16N2O5/c16-6-13-10(8(17)9(18)11(13)19)15-12(20-13)14-7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,15)
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against baker's yeast Alpha-Glucosidase


Bioorg Med Chem Lett 4: 2643-2648 (1994)


Article DOI: 10.1016/S0960-894X(01)80688-0
BindingDB Entry DOI: 10.7270/Q21V5FFN
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand


J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Alpha glucosidase


(Homo sapiens (Human))
BDBM50226273
PNG
(CHEMBL3349431)
Show SMILES OCN(CO)[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C9H19NO7/c11-2-9(17)1-5(10(3-12)4-13)6(14)7(15)8(9)16/h5-8,11-17H,1-4H2/t5-,6-,7+,8-,9-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine maltase


J Med Chem 29: 1038-46 (1986)


Article DOI: 10.1021/jm00156a023
BindingDB Entry DOI: 10.7270/Q27P8ZZV
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 18n/an/an/an/an/an/a



Université de Lausanne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERbeta


J Nat Prod 65: 1749-53 (2002)


Article DOI: 10.1021/np0201164
BindingDB Entry DOI: 10.7270/Q2S46RQX
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 25n/an/an/an/a7.622



Ghent University



Assay Description
Ligand binding was determined using a scintillation proximity assay with streptavidin-coated polyvinyltoluene scintillation beads (Amersham) and biot...


J Med Chem 49: 7357-65 (2006)


Article DOI: 10.1021/jm060692n
BindingDB Entry DOI: 10.7270/Q2M61HJ1
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 29.4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]17beta-estradiol from recombinant human ERalpha expressed in 293T cells


Bioorg Med Chem Lett 15: 5562-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.010
BindingDB Entry DOI: 10.7270/Q2N879CK
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 61n/a 73n/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
Ligand binding was determined using a scintillation proximity assay with streptavidin-coated SPA beads (Amersham) and biotinylated receptor. Receptor...


J Med Chem 49: 2440-55 (2006)


Article DOI: 10.1021/jm0509389
BindingDB Entry DOI: 10.7270/Q2WH2N82
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 83n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta


Bioorg Med Chem Lett 11: 1839-42 (2001)


Article DOI: 10.1016/s0960-894x(01)00318-3
BindingDB Entry DOI: 10.7270/Q29P325H
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 92n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against human estrogen receptor alpha in competitive binding assay


Bioorg Med Chem Lett 14: 1417-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.031
BindingDB Entry DOI: 10.7270/Q28G8K4S
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 98.7n/an/an/an/an/an/a



University of Southern California

US Patent


Assay Description
The binding affinity and selectivity of candidate molecules yielded from database screening were determined by a fluorescent polarization competiti...


US Patent US8552057 (2013)


BindingDB Entry DOI: 10.7270/Q2CZ35TN
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 98.7n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta


J Med Chem 48: 3463-6 (2005)


Article DOI: 10.1021/jm0490538
BindingDB Entry DOI: 10.7270/Q2WS8V00
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 98.7n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor beta


J Med Chem 48: 3463-6 (2005)


Article DOI: 10.1021/jm0490538
BindingDB Entry DOI: 10.7270/Q2WS8V00
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 200n/a 4.10n/an/a7.422



Novartis Pharmaceuticals



Assay Description
Radioligand binding assay was performed by using 96-well microtiterplates containing ER, 17beta-estradiol, and the test compound to be tested and SPA...


J Med Chem 45: 1399-401 (2002)


Article DOI: 10.1021/jm015577l
BindingDB Entry DOI: 10.7270/Q27M0665
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50283601
PNG
(2-Phenylamino-4,5,6,6a-tetrahydro-3aH-cyclopentaox...)
Show SMILES OC1C(O)C2OC(Nc3ccccc3)=NC2C1O
Show InChI InChI=1S/C12H14N2O4/c15-8-7-11(10(17)9(8)16)18-12(14-7)13-6-4-2-1-3-5-6/h1-5,7-11,15-17H,(H,13,14)
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against Escherichia coli beta galactosidase


Bioorg Med Chem Lett 4: 2643-2648 (1994)


Article DOI: 10.1016/S0960-894X(01)80688-0
BindingDB Entry DOI: 10.7270/Q21V5FFN
More data for this
Ligand-Target Pair
Alpha-glucosidase


(Bos taurus)
BDBM50283601
PNG
(2-Phenylamino-4,5,6,6a-tetrahydro-3aH-cyclopentaox...)
Show SMILES OC1C(O)C2OC(Nc3ccccc3)=NC2C1O
Show InChI InChI=1S/C12H14N2O4/c15-8-7-11(10(17)9(8)16)18-12(14-7)13-6-4-2-1-3-5-6/h1-5,7-11,15-17H,(H,13,14)
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against Escherichia coli beta galactosidase


Bioorg Med Chem Lett 4: 2643-2648 (1994)


Article DOI: 10.1016/S0960-894X(01)80688-0
BindingDB Entry DOI: 10.7270/Q21V5FFN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 300n/an/an/an/an/an/a



Université de Lausanne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


J Nat Prod 65: 1749-53 (2002)


Article DOI: 10.1021/np0201164
BindingDB Entry DOI: 10.7270/Q2S46RQX
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens)
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 340n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human aldehyde oxidase


J Med Chem 53: 8441-60 (2010)


Article DOI: 10.1021/jm100888d
BindingDB Entry DOI: 10.7270/Q2057G6G
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 390n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.


Bioorg Med Chem Lett 14: 2327-30 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.099
BindingDB Entry DOI: 10.7270/Q2HT2PVS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 395n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity towards human estrogen receptor alpha(ERalpha)


Bioorg Med Chem Lett 13: 2399-403 (2003)


Article DOI: 10.1016/s0960-894x(03)00394-9
BindingDB Entry DOI: 10.7270/Q2TB169D
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 395n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Binding affinity for human Estrogen receptor alpha


Bioorg Med Chem Lett 14: 4925-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.029
BindingDB Entry DOI: 10.7270/Q2TM79K8
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 395n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human ER alpha expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand


J Med Chem 47: 5021-40 (2004)


Article DOI: 10.1021/jm049719y
BindingDB Entry DOI: 10.7270/Q2C828S5
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 195 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
Transcriptional Regulator TtgR

(Pseudomonas putida)
BDBM19459
JPEG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
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PDB
-26.5-18.4-8.074.56730



Estacion Experimental del Zaidin





J Biol Chem 281: 7102-9 (2006)