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6 similar compounds to monomer 19441

Compile data set for download or QSAR
Wt: 513.6
BDBM50055569
Wt: 473.5
BDBM50174925
Wt: 473.5
BDBM50174926
Wt: 527.6
BDBM50324966
Wt: 473.5
BDBM50382734
Wt: 473.5
BDBM50382735

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 50055569,50174925,50174926,50324966,50382734,50382735   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from ERalpha after 4 hrs by scintillation counting


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha ligand binding domain


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50055569
PNG
(CHEMBL46937 | [2-(4-Butyl-phenyl)-6-hydroxy-benzo[...)
Show SMILES CCCCc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H35NO3S/c1-2-3-7-23-8-10-25(11-9-23)32-30(28-17-14-26(34)22-29(28)37-32)31(35)24-12-15-27(16-13-24)36-21-20-33-18-5-4-6-19-33/h8-17,22,34H,2-7,18-21H2,1H3
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35n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from ERbeta after 4 hrs by scintillation counting


ACS Med Chem Lett 3: 207-210 (2012)


Article DOI: 10.1021/ml2002532
BindingDB Entry DOI: 10.7270/Q23F4QP6
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50324966
PNG
(3-(2-(4-hydroxyphenyl)-3-(4-(2-(piperidin-1-yl)eth...)
Show SMILES OC(=O)\C=C\c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(O)cc1
Show InChI InChI=1S/C31H29NO5S/c33-24-10-6-23(7-11-24)31-29(26-14-4-21(5-15-28(34)35)20-27(26)38-31)30(36)22-8-12-25(13-9-22)37-19-18-32-16-2-1-3-17-32/h4-15,20,33H,1-3,16-19H2,(H,34,35)/b15-5+
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n/an/a 82n/an/an/an/an/an/a



University of Delaware

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type ERalpha expressed in HEK293T cells co-expressing ERE assessed as inhibition of estradiol-induced transactivati...


Bioorg Med Chem Lett 20: 5258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.151
BindingDB Entry DOI: 10.7270/Q2GF0TPB
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50324966
PNG
(3-(2-(4-hydroxyphenyl)-3-(4-(2-(piperidin-1-yl)eth...)
Show SMILES OC(=O)\C=C\c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(O)cc1
Show InChI InChI=1S/C31H29NO5S/c33-24-10-6-23(7-11-24)31-29(26-14-4-21(5-15-28(34)35)20-27(26)38-31)30(36)22-8-12-25(13-9-22)37-19-18-32-16-2-1-3-17-32/h4-15,20,33H,1-3,16-19H2,(H,34,35)/b15-5+
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Delaware

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type ERbeta expressed in HEK293T cells co-expressing ERE assessed as inhibition of estradiol-induced transactivatio...


Bioorg Med Chem Lett 20: 5258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.151
BindingDB Entry DOI: 10.7270/Q2GF0TPB
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50324966
PNG
(3-(2-(4-hydroxyphenyl)-3-(4-(2-(piperidin-1-yl)eth...)
Show SMILES OC(=O)\C=C\c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(O)cc1
Show InChI InChI=1S/C31H29NO5S/c33-24-10-6-23(7-11-24)31-29(26-14-4-21(5-15-28(34)35)20-27(26)38-31)30(36)22-8-12-25(13-9-22)37-19-18-32-16-2-1-3-17-32/h4-15,20,33H,1-3,16-19H2,(H,34,35)/b15-5+
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n/an/a 104n/an/an/an/an/an/a



University of Delaware

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type ERbeta expressed in human HeLa cells co-expressing AP-1 assessed as inhibition of raloxifene-induced transacti...


Bioorg Med Chem Lett 20: 5258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.151
BindingDB Entry DOI: 10.7270/Q2GF0TPB
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50324966
PNG
(3-(2-(4-hydroxyphenyl)-3-(4-(2-(piperidin-1-yl)eth...)
Show SMILES OC(=O)\C=C\c1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(sc2c1)-c1ccc(O)cc1
Show InChI InChI=1S/C31H29NO5S/c33-24-10-6-23(7-11-24)31-29(26-14-4-21(5-15-28(34)35)20-27(26)38-31)30(36)22-8-12-25(13-9-22)37-19-18-32-16-2-1-3-17-32/h4-15,20,33H,1-3,16-19H2,(H,34,35)/b15-5+
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n/an/an/an/a 150n/an/an/an/a



University of Delaware

Curated by ChEMBL


Assay Description
Antagonist activity at human wild type ERbeta expressed in human HeLa cells co-expressing AP-1 assessed as inhibition of transactivation activity by ...


Bioorg Med Chem Lett 20: 5258-61 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.151
BindingDB Entry DOI: 10.7270/Q2GF0TPB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50382734
PNG
(CHEMBL2024376)
Show SMILES C[C@H]1CCN(CCOc2ccc(cc2)C(=O)c2c(sc3cc(O)ccc23)-c2ccc(O)cc2)C1
Show InChI InChI=1/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from human full length recombinant ERalpha by scintillation proximity assay


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50382735
PNG
(CHEMBL2024377)
Show SMILES C[C@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from human full length recombinant ERalpha by scintillation proximity assay


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50382734
PNG
(CHEMBL2024376)
Show SMILES C[C@H]1CCN(CCOc2ccc(cc2)C(=O)c2c(sc3cc(O)ccc23)-c2ccc(O)cc2)C1
Show InChI InChI=1/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/s2
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n/an/a 3.10n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from human full length recombinant ERbeta by scintillation proximity assay


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50382735
PNG
(CHEMBL2024377)
Show SMILES C[C@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/s2
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n/an/a 2.60n/an/an/an/an/an/a



Torrey Pines Institute for Molecular Studies

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from human full length recombinant ERbeta by scintillation proximity assay


Eur J Med Chem 51: 17-34 (2012)


Article DOI: 10.1016/j.ejmech.2012.02.021
BindingDB Entry DOI: 10.7270/Q2ZP474D
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174926
PNG
((S)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50174925
PNG
((R)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)C(=O)c2c(sc3cc(O)ccc23)-c2ccc(O)cc2)C1
Show InChI InChI=1S/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50174925
PNG
((R)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)C(=O)c2c(sc3cc(O)ccc23)-c2ccc(O)cc2)C1
Show InChI InChI=1S/C28H27NO4S/c1-18-12-13-29(17-18)14-15-33-23-9-4-19(5-10-23)27(32)26-24-11-8-22(31)16-25(24)34-28(26)20-2-6-21(30)7-3-20/h2-11,16,18,30-31H,12-15,17H2,1H3/t18-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50174926
PNG
((S)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
More data for this
Ligand-Target Pair