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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 222.2
BDBM50028962
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Wt: 224.2
BDBM50051358
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Wt: 137.1
BDBM50056900
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Wt: 164.2
BDBM50164168
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Wt: 207.2
BDBM50247952
Wt: 221.3
BDBM50247953
Wt: 207.2
BDBM50247954
Wt: 219.3
BDBM50247955
Wt: 194.2
BDBM50304073
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Wt: 164.2
BDBM50315100
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Wt: 150.1
BDBM50315101
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Wt: 208.2
BDBM50331696
Wt: 222.2
BDBM50415098
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Wt: 222.6
BDBM50428559
Wt: 210.2
BDBM50110750
Displayed 1 to 15 (of 2354 total )  |  Next  |  Last  >>

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

Found 79 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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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50n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human glucocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competiti...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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104n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-progesterone from human progesterone receptor expressed in HEK293 cells by scintillation counting based radioligand competition ...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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355n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-methyltrienolone from human androgen receptor expressed in HEK293 cells by scintillation counting based radioligand competition ...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Mineralocorticoid receptor (MR)


(Homo sapiens (Human))
BDBM50110750
PNG
(CHEMBL3605925)
Show SMILES CS(=O)(=O)Nc1cccc2cc[nH]c12
Show InChI InChI=1S/C9H10N2O2S/c1-14(12,13)11-8-4-2-3-7-5-6-10-9(7)8/h2-6,10-11H,1H3
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952n/an/an/an/an/an/an/an/a



Eli Lilly Biotechnology Center

Curated by ChEMBL


Assay Description
Displacement of [3H]-aldosterone from human mineralocorticoid receptor expressed in HEK293 cells by scintillation counting based radioligand competit...


J Med Chem 58: 6607-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00736
BindingDB Entry DOI: 10.7270/Q2ST7RMV
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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1.06E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology



Assay Description
The activities of recombinant hMAO-A and hMAO-B were determined using p-tyramine as common substrate and calculated as 0.18 +/- 0.01 nmol/mg/min (n =...


Bioorg Chem 58: 72-80 (2015)


Article DOI: 10.1016/j.bioorg.2014.11.008
BindingDB Entry DOI: 10.7270/Q2PG1QFJ
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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1.88E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 12 hrs by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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1.89E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of cytosolic human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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2.50E+3n/an/an/an/an/an/an/an/a



Birla Institute of Technology



Assay Description
The activities of recombinant hMAO-A and hMAO-B were determined using p-tyramine as common substrate and calculated as 0.18 +/- 0.01 nmol/mg/min (n =...


Bioorg Chem 58: 72-80 (2015)


Article DOI: 10.1016/j.bioorg.2014.11.008
BindingDB Entry DOI: 10.7270/Q2PG1QFJ
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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3.28E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]-PIA displacement.


J Med Chem 39: 2293-301 (1996)


Article DOI: 10.1021/jm950923i
BindingDB Entry DOI: 10.7270/Q2D799J2
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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3.28E+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
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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3.31E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Ability to displace [3H]N6-phenylisopropyladenosine binding from adenosine A1 receptor.


J Med Chem 41: 46-52 (1998)

Checked by Author
Article DOI: 10.1021/jm970446z
BindingDB Entry DOI: 10.7270/Q2NC62QT
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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3.45E+3n/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))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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3.47E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Ability to displace [3H]-CGS- 21680 binding from adenosine A2A receptor.


J Med Chem 41: 46-52 (1998)

Checked by Author
Article DOI: 10.1021/jm970446z
BindingDB Entry DOI: 10.7270/Q2NC62QT
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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4.13E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Carbonic anhydrase 9


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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4.22E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of transmembrane tumor-associated human carbonic anhydrase 9 preincubated for 12 hrs by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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7.22E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Carbonic anhydrase 12


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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7.33E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of transmembrane tumor-associated human carbonic anhydrase 12 preincubated for 12 hrs by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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8.71E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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8.80E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Cagliari

Curated by ChEMBL


Assay Description
Inhibition of cytosolic human carbonic anhydrase 2 preincubated for 12 hrs by stopped flow CO2 hydration assay


Bioorg Med Chem Lett 22: 3063-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.071
BindingDB Entry DOI: 10.7270/Q2J1045T
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50051358
PNG
(2,3-Dihydroflavone | 2,3-dihydro-2-phenyl-4H-1-ben...)
Show SMILES O=C1CC(Oc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
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1.62E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Ability to displace [125I]-AB-MECA binding from adenosine A3 receptor.


J Med Chem 41: 46-52 (1998)

Checked by Author
Article DOI: 10.1021/jm970446z
BindingDB Entry DOI: 10.7270/Q2NC62QT
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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1.69E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in HEK-293 cells


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 receptor A3


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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1.69E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]-AB-MECA 21680 radioligand.


J Med Chem 39: 2293-301 (1996)


Article DOI: 10.1021/jm950923i
BindingDB Entry DOI: 10.7270/Q2D799J2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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1.70E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Ability to displace [125I]-AB-MECA binding from adenosine A3 receptor.


J Med Chem 41: 46-52 (1998)

Checked by Author
Article DOI: 10.1021/jm970446z
BindingDB Entry DOI: 10.7270/Q2NC62QT
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50051358
PNG
(2,3-Dihydroflavone | 2,3-dihydro-2-phenyl-4H-1-ben...)
Show SMILES O=C1CC(Oc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
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3.20E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]-PIA displacement.


J Med Chem 39: 2293-301 (1996)


Article DOI: 10.1021/jm950923i
BindingDB Entry DOI: 10.7270/Q2D799J2
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (human))
BDBM50051358
PNG
(2,3-Dihydroflavone | 2,3-dihydro-2-phenyl-4H-1-ben...)
Show SMILES O=C1CC(Oc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
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5.01E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]-AB-MECA 21680 radioligand.


J Med Chem 39: 2293-301 (1996)


Article DOI: 10.1021/jm950923i
BindingDB Entry DOI: 10.7270/Q2D799J2
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50415098
PNG
(CHEMBL570898)
Show SMILES N#Cc1ccc(N2CCCC2)c2ccccc12
Show InChI InChI=1S/C15H14N2/c16-11-12-7-8-15(17-9-3-4-10-17)14-6-2-1-5-13(12)14/h1-2,5-8H,3-4,9-10H2
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n/an/a 2.5n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs


Bioorg Med Chem 23: 2568-78 (2015)


Article DOI: 10.1016/j.bmc.2015.03.032
BindingDB Entry DOI: 10.7270/Q2JM2C94
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 5n/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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 8n/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
Androgen Receptor


(Homo sapiens (human))
BDBM50247954
PNG
(4-(isopropylthio)-2-methoxybenzonitrile | CHEMBL44...)
Show SMILES COc1cc(SC(C)C)ccc1C#N
Show InChI InChI=1S/C11H13NOS/c1-8(2)14-10-5-4-9(7-12)11(6-10)13-3/h4-6,8H,1-3H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50247954
PNG
(4-(isopropylthio)-2-methoxybenzonitrile | CHEMBL44...)
Show SMILES COc1cc(SC(C)C)ccc1C#N
Show InChI InChI=1S/C11H13NOS/c1-8(2)14-10-5-4-9(7-12)11(6-10)13-3/h4-6,8H,1-3H3
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n/an/a 29n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50247952
PNG
(2-methoxy-4-(propylthio)benzonitrile | CHEMBL44397...)
Show SMILES CCCSc1ccc(C#N)c(OC)c1
Show InChI InChI=1S/C11H13NOS/c1-3-6-14-10-5-4-9(8-12)11(7-10)13-2/h4-5,7H,3,6H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50247955
PNG
(4-(cyclopropylmethylthio)-2-methoxybenzonitrile | ...)
Show SMILES COc1cc(SCC2CC2)ccc1C#N
Show InChI InChI=1S/C12H13NOS/c1-14-12-6-11(5-4-10(12)7-13)15-8-9-2-3-9/h4-6,9H,2-3,8H2,1H3
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n/an/a 55n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50247953
PNG
(4-(butylthio)-2-methoxybenzonitrile | CHEMBL455566)
Show SMILES CCCCSc1ccc(C#N)c(OC)c1
Show InChI InChI=1S/C12H15NOS/c1-3-4-7-15-11-6-5-10(9-13)12(8-11)14-2/h5-6,8H,3-4,7H2,1-2H3
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n/an/a 66n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50428559
PNG
(CHEMBL2337506)
Show SMILES OC1CCN(C1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C11H11ClN2O/c12-11-5-9(2-1-8(11)6-13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2
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n/an/a 82n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at wild type Androgen receptor (unknown origin) expressed in human Cos-7 cells co-expressing pGL3-MMTV-luc vector assessed as luc...


Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50247953
PNG
(4-(butylthio)-2-methoxybenzonitrile | CHEMBL455566)
Show SMILES CCCCSc1ccc(C#N)c(OC)c1
Show InChI InChI=1S/C12H15NOS/c1-3-4-7-15-11-6-5-10(9-13)12(8-11)14-2/h5-6,8H,3-4,7H2,1-2H3
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n/an/a 84n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50428559
PNG
(CHEMBL2337506)
Show SMILES OC1CCN(C1)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C11H11ClN2O/c12-11-5-9(2-1-8(11)6-13)14-4-3-10(15)7-14/h1-2,5,10,15H,3-4,7H2
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company Ltd

Curated by ChEMBL


Assay Description
Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyle293F cells


Bioorg Med Chem 21: 70-83 (2012)


Article DOI: 10.1016/j.bmc.2012.11.001
BindingDB Entry DOI: 10.7270/Q2QC04VS
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD6 or PARP5b)


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 140n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residues) expressed in Escherichia coli Rosetta2 (DE3) by fluorescence assa...


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen Receptor


(Homo sapiens (human))
BDBM50247955
PNG
(4-(cyclopropylmethylthio)-2-methoxybenzonitrile | ...)
Show SMILES COc1cc(SCC2CC2)ccc1C#N
Show InChI InChI=1S/C12H13NOS/c1-14-12-6-11(5-4-10(12)7-13)15-8-9-2-3-9/h4-6,9H,2-3,8H2,1H3
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n/an/a 169n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cells


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD5 or PARP5a)


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 320n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50247952
PNG
(2-methoxy-4-(propylthio)benzonitrile | CHEMBL44397...)
Show SMILES CCCSc1ccc(C#N)c(OC)c1
Show InChI InChI=1S/C11H13NOS/c1-3-6-14-10-5-4-9(8-12)11(7-10)13-2/h4-5,7H,3,6H2,1-2H3
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n/an/a>1.00E+3n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human androgen receptor expressed in human MDA-MB453 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 19: 1310-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.01.063
BindingDB Entry DOI: 10.7270/Q2VX0GDV
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50056900
PNG
(2-Carbamoylphenol | 2-Carboxamidophenol | 2-Hydrox...)
Show SMILES NC(=O)c1ccccc1O
Show InChI InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
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n/an/a>1.00E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate


J Med Chem 46: 5258-70 (2003)


Article DOI: 10.1021/jm0303305
BindingDB Entry DOI: 10.7270/Q27D2VV7
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Oulu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ARTD1 by fluorescence assay


J Med Chem 56: 3507-17 (2013)


Article DOI: 10.1021/jm3018783
BindingDB Entry DOI: 10.7270/Q24M95W6
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50051358
PNG
(2,3-Dihydroflavone | 2,3-dihydro-2-phenyl-4H-1-ben...)
Show SMILES O=C1CC(Oc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
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n/an/a 2.87E+3n/an/an/an/an/an/a



Universit£ degli Studi di Roma La Sapienza

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyramine oxidation assay


Bioorg Med Chem 18: 1273-9 (2010)


Article DOI: 10.1016/j.bmc.2009.12.029
BindingDB Entry DOI: 10.7270/Q2X63N2Z
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50331696
PNG
(8-hydroxy-9H-carbazole-3-carbonitrile | CHEMBL1288...)
Show SMILES Oc1cccc2c3cc(ccc3[nH]c12)C#N
Show InChI InChI=1S/C13H8N2O/c14-7-8-4-5-11-10(6-8)9-2-1-3-12(16)13(9)15-11/h1-6,15-16H
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n/an/a 4.60E+3n/an/an/an/an/a25



Radius Health, Inc.

US Patent


Assay Description
In order to demonstrate the utility of the compounds of this invention, an androgen receptor binding assay was performed wherein many of the compound...


US Patent US8987319 (2015)


BindingDB Entry DOI: 10.7270/Q2MG7N7P
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50331696
PNG
(8-hydroxy-9H-carbazole-3-carbonitrile | CHEMBL1288...)
Show SMILES Oc1cccc2c3cc(ccc3[nH]c12)C#N
Show InChI InChI=1S/C13H8N2O/c14-7-8-4-5-11-10(6-8)9-2-1-3-12(16)13(9)15-11/h1-6,15-16H
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n/an/a 4.60E+3n/an/an/an/an/an/a



Radius Health, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to androgen receptor by fluorescence binding assay


Bioorg Med Chem Lett 20: 7516-20 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.140
BindingDB Entry DOI: 10.7270/Q2FJ2HR0
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 5.90E+3n/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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a 8.00E+3n/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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50051358
PNG
(2,3-Dihydroflavone | 2,3-dihydro-2-phenyl-4H-1-ben...)
Show SMILES O=C1CC(Oc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
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n/an/a 8.00E+3n/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
Aromatase (CYP19)


(Homo sapiens (human))
BDBM50051358
PNG
(2,3-Dihydroflavone | 2,3-dihydro-2-phenyl-4H-1-ben...)
Show SMILES O=C1CC(Oc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
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n/an/a 8.00E+3n/an/an/an/an/an/a



Northern Kentucky University

Curated by ChEMBL


Assay Description
Inhibition of aromatase (unknown origin)


Bioorg Med Chem 22: 126-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.045
BindingDB Entry DOI: 10.7270/Q2D79CXT
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50028962
PNG
(CHEMBL275638 | flavone)
Show SMILES O=c1cc(oc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of DNA dependent protein kinase isolated from HeLa cells


J Med Chem 48: 569-85 (2005)


Article DOI: 10.1021/jm049526a
BindingDB Entry DOI: 10.7270/Q2BK1BV9
More data for this
Ligand-Target Pair
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