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PubMed code 26681208

Compile data set for download or QSAR
Found 21 hits of 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
Estrogen receptor


(Homo sapiens (Human))
BDBM50145788
PNG
(CHEMBL3765549)
Show SMILES Cc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C22H16O3S/c1-13-2-4-14(5-3-13)21(25)20-18-11-10-17(24)12-19(18)26-22(20)15-6-8-16(23)9-7-15/h2-12,23-24H,1H3
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n/an/an/an/a 2.60n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145856
PNG
(CHEMBL3763743)
Show SMILES Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
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n/an/an/an/a 0.800n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50145853
PNG
(CHEMBL3763811)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C#C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H13FO2S/c1-2-14-3-5-16(6-4-14)22(26)23-21(15-7-9-17(24)10-8-15)19-12-11-18(25)13-20(19)27-23/h1,3-13,25H
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n/an/an/an/a 5.30n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145853
PNG
(CHEMBL3763811)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C#C)-c1ccc(F)cc1
Show InChI InChI=1S/C23H13FO2S/c1-2-14-3-5-16(6-4-14)22(26)23-21(15-7-9-17(24)10-8-15)19-12-11-18(25)13-20(19)27-23/h1,3-13,25H
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n/an/an/an/a 5.30n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145857
PNG
(CHEMBL3764317)
Show SMILES Oc1ccc2c(c(Oc3ccc(Cl)cc3)sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H12ClFO2S/c21-13-3-8-16(9-4-13)24-20-19(12-1-5-14(22)6-2-12)17-10-7-15(23)11-18(17)25-20/h1-11,23H
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n/an/an/an/a 76n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145791
PNG
(CHEMBL3765583)
Show SMILES Oc1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)20-19(24-16-8-5-14(22)6-9-16)17-10-7-15(23)11-18(17)25-20/h1-11,22-23H
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n/an/an/an/a 6.20n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145849
PNG
(CHEMBL3764690)
Show SMILES Cc1ccc(cc1)C(=O)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C22H15FO2S/c1-13-2-4-15(5-3-13)21(25)22-20(14-6-8-16(23)9-7-14)18-11-10-17(24)12-19(18)26-22/h2-12,24H,1H3
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n/an/an/an/a 717n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145851
PNG
(CHEMBL3764503)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)C1CC1)-c1ccc(F)cc1
Show InChI InChI=1S/C18H13FO2S/c19-12-5-3-10(4-6-12)16-14-8-7-13(20)9-15(14)22-18(16)17(21)11-1-2-11/h3-9,11,20H,1-2H2
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n/an/an/an/a 14n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145857
PNG
(CHEMBL3764317)
Show SMILES Oc1ccc2c(c(Oc3ccc(Cl)cc3)sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H12ClFO2S/c21-13-3-8-16(9-4-13)24-20-19(12-1-5-14(22)6-2-12)17-10-7-15(23)11-18(17)25-20/h1-11,23H
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n/an/an/an/a 76n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145790
PNG
(CHEMBL3765672)
Show SMILES Oc1ccc2c(C(=O)c3ccc(cc3)C(F)(F)F)c(sc2c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H12ClF3O2S/c23-15-7-3-13(4-8-15)21-19(17-10-9-16(27)11-18(17)29-21)20(28)12-1-5-14(6-2-12)22(24,25)26/h1-11,27H
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n/an/an/an/a 121n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145847
PNG
(CHEMBL3763189)
Show SMILES Oc1ccc(cc1)C(=O)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C21H13FO3S/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)26-21(19)20(25)13-3-7-15(23)8-4-13/h1-11,23-24H
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n/an/an/an/a 0.200n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145848
PNG
(CHEMBL3764439)
Show SMILES CN(C)c1ccc(cc1)C(=O)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C23H18FNO2S/c1-25(2)17-9-5-15(6-10-17)22(27)23-21(14-3-7-16(24)8-4-14)19-12-11-18(26)13-20(19)28-23/h3-13,26H,1-2H3
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n/an/an/an/a 31n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145852
PNG
(CHEMBL3764437)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)C1CCCCC1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H19FO2S/c22-15-8-6-13(7-9-15)19-17-11-10-16(23)12-18(17)25-21(19)20(24)14-4-2-1-3-5-14/h6-12,14,23H,1-5H2
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n/an/an/an/a 1n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145859
PNG
(CHEMBL3763422)
Show SMILES Oc1ccc2c(c(Oc3ccc(F)c(F)c3)sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H11F3O2S/c21-12-3-1-11(2-4-12)19-15-7-5-13(24)9-18(15)26-20(19)25-14-6-8-16(22)17(23)10-14/h1-10,24H
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n/an/an/an/a 33n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145856
PNG
(CHEMBL3763743)
Show SMILES Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H
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n/an/an/an/a 0.800n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Partial agonist activity at ERalpha in human MCF7:WS8 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50145855
PNG
(CHEMBL3765127)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C#N)-c1ccc(F)cc1
Show InChI InChI=1S/C22H12FNO2S/c23-16-7-5-14(6-8-16)20-18-10-9-17(25)11-19(18)27-22(20)21(26)15-3-1-13(12-24)2-4-15/h1-11,25H
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n/an/an/an/a 59n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145789
PNG
(CHEMBL3763592)
Show SMILES Oc1ccc2c(C(=O)c3ccc(cc3)C(F)(F)F)c(sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H12F4O2S/c23-15-7-3-13(4-8-15)21-19(17-10-9-16(27)11-18(17)29-21)20(28)12-1-5-14(6-2-12)22(24,25)26/h1-11,27H
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n/an/an/an/a 62n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145792
PNG
(CHEMBL3764890)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1sc2cc(O)ccc2c1-c1ccc(F)cc1
Show InChI InChI=1S/C22H15FO4S2/c1-29(26,27)17-9-4-14(5-10-17)21(25)22-20(13-2-6-15(23)7-3-13)18-11-8-16(24)12-19(18)28-22/h2-12,24H,1H3
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n/an/an/an/a 436n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145850
PNG
(CHEMBL3765354)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(F)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C21H12F2O2S/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)26-21(19)20(25)13-3-7-15(23)8-4-13/h1-11,24H
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n/an/an/an/a 19n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145854
PNG
(CHEMBL3765211)
Show SMILES Oc1ccc2c(c(sc2c1)C(=O)c1ccc(cc1)C(F)(F)F)-c1ccc(F)cc1
Show InChI InChI=1S/C22H12F4O2S/c23-15-7-3-12(4-8-15)19-17-10-9-16(27)11-18(17)29-21(19)20(28)13-1-5-14(6-2-13)22(24,25)26/h1-11,27H
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n/an/an/an/a 5.20n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50145858
PNG
(CHEMBL3764615)
Show SMILES Oc1ccc2c(c(Oc3ccc(F)cc3)sc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C20H12F2O2S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,23H
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n/an/an/an/a 37n/an/an/an/a



University of Illinois at Chicago

Curated by ChEMBL


Assay Description
Agonist activity at estrogen receptor alpha in human MCF7:WS8 cells after 18 hrs by dual luciferase reporter assay


J Med Chem 59: 219-37 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01276
BindingDB Entry DOI: 10.7270/Q2N018DK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%