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Compile Data Set for Download or QSAR

Found 40 hits Enz. Inhib. hit(s) with all data for entry = 50015856   
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))
BDBM50161705
PNG
(CHEMBL178679 | {4-[4-(4-Chloro-phenyl)-piperazin-1...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C31H25ClN2O3S/c32-22-5-9-24(10-6-22)34-17-15-33(16-18-34)23-7-1-20(2-8-23)30(37)29-27-14-13-26(36)19-28(27)38-31(29)21-3-11-25(35)12-4-21/h1-14,19,35-36H,15-18H2
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n/an/a 0.220n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161706
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1cccc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-3-2-4-24(19-21)33(39)35-17-15-34(16-18-35)25-9-5-22(6-10-25)31(38)30-28-14-13-27(37)20-29(28)40-32(30)23-7-11-26(36)12-8-23/h2-14,19-20,36-37H,15-18H2,1H3
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n/an/a 0.270n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161698
PNG
(CHEMBL178334 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
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n/an/a 0.280n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161700
PNG
(CHEMBL180176 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H25N3O5S/c35-25-11-3-21(4-12-25)31-29(27-14-13-26(36)19-28(27)40-31)30(37)20-1-5-22(6-2-20)32-15-17-33(18-16-32)23-7-9-24(10-8-23)34(38)39/h1-14,19,35-36H,15-18H2
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n/an/a 0.430n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161701
PNG
((3-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C32H25ClN2O4S/c33-23-3-1-2-22(18-23)32(39)35-16-14-34(15-17-35)24-8-4-20(5-9-24)30(38)29-27-13-12-26(37)19-28(27)40-31(29)21-6-10-25(36)11-7-21/h1-13,18-19,36-37H,14-17H2
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n/an/a 0.460n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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Article
PubMed
n/an/a 0.730n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50161712
PNG
((4-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H25ClN2O4S/c33-23-7-1-22(2-8-23)32(39)35-17-15-34(16-18-35)24-9-3-20(4-10-24)30(38)29-27-14-13-26(37)19-28(27)40-31(29)21-5-11-25(36)12-6-21/h1-14,19,36-37H,15-18H2
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n/an/a 0.780n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161711
PNG
(CHEMBL360498 | [4-(4-Benzoyl-piperazin-1-yl)-pheny...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C32H26N2O4S/c35-25-12-8-22(9-13-25)31-29(27-15-14-26(36)20-28(27)39-31)30(37)21-6-10-24(11-7-21)33-16-18-34(19-17-33)32(38)23-4-2-1-3-5-23/h1-15,20,35-36H,16-19H2
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n/an/a 0.860n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161710
PNG
(CHEMBL366928 | [4-(4-Cyclopentyl-piperazin-1-yl)-p...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C30H30N2O3S/c33-24-11-7-21(8-12-24)30-28(26-14-13-25(34)19-27(26)36-30)29(35)20-5-9-23(10-6-20)32-17-15-31(16-18-32)22-3-1-2-4-22/h5-14,19,22,33-34H,1-4,15-18H2
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n/an/a 1.08n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161713
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H25N3O6S/c36-25-11-5-21(6-12-25)31-29(27-14-13-26(37)19-28(27)42-31)30(38)20-1-7-23(8-2-20)33-15-17-34(18-16-33)32(39)22-3-9-24(10-4-22)35(40)41/h1-14,19,36-37H,15-18H2
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n/an/a 1.27n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161708
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C32H26N2O5S/c35-24-10-6-21(7-11-24)31-29(27-13-12-26(37)19-28(27)40-31)30(38)20-4-8-23(9-5-20)33-14-16-34(17-15-33)32(39)22-2-1-3-25(36)18-22/h1-13,18-19,35-37H,14-17H2
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n/an/a 1.39n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161715
PNG
(CHEMBL179518 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H28N2O3S/c1-2-13-29-14-16-30(17-15-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)18-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,18,31-32H,2,13-17H2,1H3
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n/an/a 1.43n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161703
PNG
((2-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H25ClN2O4S/c33-27-4-2-1-3-25(27)32(39)35-17-15-34(16-18-35)22-9-5-20(6-10-22)30(38)29-26-14-13-24(37)19-28(26)40-31(29)21-7-11-23(36)12-8-21/h1-14,19,36-37H,15-18H2
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n/an/a 1.72n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161709
PNG
(CHEMBL182237 | {4-[4-(4,6-Dimethyl-pyrimidin-2-yl)...)
Show SMILES Cc1cc(C)nc(n1)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C31H28N4O3S/c1-19-17-20(2)33-31(32-19)35-15-13-34(14-16-35)23-7-3-21(4-8-23)29(38)28-26-12-11-25(37)18-27(26)39-30(28)22-5-9-24(36)10-6-22/h3-12,17-18,36-37H,13-16H2,1-2H3
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n/an/a 2.12n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161713
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C32H25N3O6S/c36-25-11-5-21(6-12-25)31-29(27-14-13-26(37)19-28(27)42-31)30(38)20-1-7-23(8-2-20)33-15-17-34(18-16-33)32(39)22-3-9-24(10-4-22)35(40)41/h1-14,19,36-37H,15-18H2
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n/an/a 2.15n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161702
PNG
(CHEMBL178857 | Furan-2-yl-(4-{4-[6-hydroxy-2-(4-hy...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C30H24N2O5S/c33-22-9-5-20(6-10-22)29-27(24-12-11-23(34)18-26(24)38-29)28(35)19-3-7-21(8-4-19)31-13-15-32(16-14-31)30(36)25-2-1-17-37-25/h1-12,17-18,33-34H,13-16H2
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n/an/a 2.65n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161704
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-2-4-24(5-3-21)33(39)35-18-16-34(17-19-35)25-10-6-22(7-11-25)31(38)30-28-15-14-27(37)20-29(28)40-32(30)23-8-12-26(36)13-9-23/h2-15,20,36-37H,16-19H2,1H3
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n/an/a 2.74n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161707
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1O
Show InChI InChI=1S/C32H26N2O5S/c35-23-11-7-21(8-12-23)31-29(26-14-13-24(36)19-28(26)40-31)30(38)20-5-9-22(10-6-20)33-15-17-34(18-16-33)32(39)25-3-1-2-4-27(25)37/h1-14,19,35-37H,15-18H2
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n/an/a 3.05n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161703
PNG
((2-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C32H25ClN2O4S/c33-27-4-2-1-3-25(27)32(39)35-17-15-34(16-18-35)22-9-5-20(6-10-22)30(38)29-26-14-13-24(37)19-28(26)40-31(29)21-7-11-23(36)12-8-21/h1-14,19,36-37H,15-18H2
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n/an/a 3.21n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161696
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C32H25N3O6S/c36-23-11-7-21(8-12-23)31-29(26-14-13-24(37)19-28(26)42-31)30(38)20-5-9-22(10-6-20)33-15-17-34(18-16-33)32(39)25-3-1-2-4-27(25)35(40)41/h1-14,19,36-37H,15-18H2
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n/an/a 3.58n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161701
PNG
((3-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C32H25ClN2O4S/c33-23-3-1-2-22(18-23)32(39)35-16-14-34(15-17-35)24-8-4-20(5-9-24)30(38)29-27-13-12-26(37)19-28(27)40-31(29)21-6-10-25(36)11-7-21/h1-13,18-19,36-37H,14-17H2
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n/an/a 3.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161714
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1ccccc1C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-4-2-3-5-27(21)33(39)35-18-16-34(17-19-35)24-10-6-22(7-11-24)31(38)30-28-15-14-26(37)20-29(28)40-32(30)23-8-12-25(36)13-9-23/h2-15,20,36-37H,16-19H2,1H3
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n/an/a 3.94n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161712
PNG
((4-Chloro-phenyl)-(4-{4-[6-hydroxy-2-(4-hydroxy-ph...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H25ClN2O4S/c33-23-7-1-22(2-8-23)32(39)35-17-15-34(16-18-35)24-9-3-20(4-10-24)30(38)29-27-14-13-26(37)19-28(27)40-31(29)21-5-11-25(36)12-6-21/h1-14,19,36-37H,15-18H2
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n/an/a 4.02n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161704
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-2-4-24(5-3-21)33(39)35-18-16-34(17-19-35)25-10-6-22(7-11-25)31(38)30-28-15-14-27(37)20-29(28)40-32(30)23-8-12-26(36)13-9-23/h2-15,20,36-37H,16-19H2,1H3
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n/an/a 4.94n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161707
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1O
Show InChI InChI=1S/C32H26N2O5S/c35-23-11-7-21(8-12-23)31-29(26-14-13-24(36)19-28(26)40-31)30(38)20-5-9-22(10-6-20)33-15-17-34(18-16-33)32(39)25-3-1-2-4-27(25)37/h1-14,19,35-37H,15-18H2
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n/an/a 7.92n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161705
PNG
(CHEMBL178679 | {4-[4-(4-Chloro-phenyl)-piperazin-1...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C31H25ClN2O3S/c32-22-5-9-24(10-6-22)34-17-15-33(16-18-34)23-7-1-20(2-8-23)30(37)29-27-14-13-26(36)19-28(27)38-31(29)21-3-11-25(35)12-4-21/h1-14,19,35-36H,15-18H2
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n/an/a 9.07n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161706
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1cccc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-3-2-4-24(19-21)33(39)35-17-15-34(16-18-35)25-9-5-22(6-10-25)31(38)30-28-14-13-27(37)20-29(28)40-32(30)23-7-11-26(36)12-8-23/h2-14,19-20,36-37H,15-18H2,1H3
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n/an/a 12.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161696
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C32H25N3O6S/c36-23-11-7-21(8-12-23)31-29(26-14-13-24(37)19-28(26)42-31)30(38)20-5-9-22(10-6-20)33-15-17-34(18-16-33)32(39)25-3-1-2-4-27(25)35(40)41/h1-14,19,36-37H,15-18H2
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n/an/a 12.9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161700
PNG
(CHEMBL180176 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C31H25N3O5S/c35-25-11-3-21(4-12-25)31-29(27-14-13-26(36)19-28(27)40-31)30(37)20-1-5-22(6-2-20)32-15-17-33(18-16-32)23-7-9-24(10-8-23)34(38)39/h1-14,19,35-36H,15-18H2
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n/an/a 14.2n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50161697
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccncc1
Show InChI InChI=1S/C31H25N3O4S/c35-24-7-3-21(4-8-24)30-28(26-10-9-25(36)19-27(26)39-30)29(37)20-1-5-23(6-2-20)33-15-17-34(18-16-33)31(38)22-11-13-32-14-12-22/h1-14,19,35-36H,15-18H2
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n/an/a 14.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161714
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Cc1ccccc1C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C33H28N2O4S/c1-21-4-2-3-5-27(21)33(39)35-18-16-34(17-19-35)24-10-6-22(7-11-24)31(38)30-28-15-14-26(37)20-29(28)40-32(30)23-8-12-25(36)13-9-23/h2-15,20,36-37H,16-19H2,1H3
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n/an/a 17.7n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161710
PNG
(CHEMBL366928 | [4-(4-Cyclopentyl-piperazin-1-yl)-p...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C30H30N2O3S/c33-24-11-7-21(8-12-24)30-28(26-14-13-25(34)19-27(26)36-30)29(35)20-5-9-23(10-6-20)32-17-15-31(16-18-32)22-3-1-2-4-22/h5-14,19,22,33-34H,1-4,15-18H2
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n/an/a 18.1n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 18.9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161708
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1cccc(O)c1
Show InChI InChI=1S/C32H26N2O5S/c35-24-10-6-21(7-11-24)31-29(27-13-12-26(37)19-28(27)40-31)30(38)20-4-8-23(9-5-20)33-14-16-34(17-15-33)32(39)22-2-1-3-25(36)18-22/h1-13,18-19,35-37H,14-17H2
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n/an/a 19.8n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161702
PNG
(CHEMBL178857 | Furan-2-yl-(4-{4-[6-hydroxy-2-(4-hy...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C30H24N2O5S/c33-22-9-5-20(6-10-22)29-27(24-12-11-23(34)18-26(24)38-29)28(35)19-3-7-21(8-4-19)31-13-15-32(16-14-31)30(36)25-2-1-17-37-25/h1-12,17-18,33-34H,13-16H2
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n/an/a 20.1n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161711
PNG
(CHEMBL360498 | [4-(4-Benzoyl-piperazin-1-yl)-pheny...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C32H26N2O4S/c35-25-12-8-22(9-13-25)31-29(27-15-14-26(36)20-28(27)39-31)30(37)21-6-10-24(11-7-21)33-16-18-34(19-17-33)32(38)23-4-2-1-3-5-23/h1-15,20,35-36H,16-19H2
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n/an/a 25.3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161715
PNG
(CHEMBL179518 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H28N2O3S/c1-2-13-29-14-16-30(17-15-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)18-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,18,31-32H,2,13-17H2,1H3
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n/an/a 29.4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161698
PNG
(CHEMBL178334 | [6-Hydroxy-2-(4-hydroxy-phenyl)-ben...)
Show SMILES CC(C)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3
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n/an/a 33.9n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161709
PNG
(CHEMBL182237 | {4-[4-(4,6-Dimethyl-pyrimidin-2-yl)...)
Show SMILES Cc1cc(C)nc(n1)N1CCN(CC1)c1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1
Show InChI InChI=1S/C31H28N4O3S/c1-19-17-20(2)33-31(32-19)35-15-13-34(14-16-35)23-7-3-21(4-8-23)29(38)28-26-12-11-25(37)18-27(26)39-30(28)22-5-9-24(36)10-6-22/h3-12,17-18,36-37H,13-16H2,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 66.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50161697
PNG
((4-{4-[6-Hydroxy-2-(4-hydroxy-phenyl)-benzo[b]thio...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccncc1
Show InChI InChI=1S/C31H25N3O4S/c35-24-7-3-21(4-8-24)30-28(26-10-9-25(36)19-27(26)39-30)29(37)20-1-5-23(6-2-20)33-15-17-34(18-16-33)31(38)22-11-13-32-14-12-22/h1-14,19,35-36H,15-18H2
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 93.6n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor beta


Bioorg Med Chem Lett 15: 1505-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.074
BindingDB Entry DOI: 10.7270/Q2D21X4C
More data for this
Ligand-Target Pair