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PubMed code 26896706

Compile data set for download or QSAR
Found 18 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))
BDBM50154294
PNG
(CHEMBL3774647)
Show SMILES C\C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H31NO2/c1-22(23-8-4-2-5-9-23)28(24-10-14-26(30)15-11-24)25-12-16-27(17-13-25)31-21-20-29-18-6-3-7-19-29/h2,4-5,8-17,30H,3,6-7,18-21H2,1H3/b28-22+
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n/an/a 0.400n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 0.5n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154340
PNG
(CHEMBL3775016)
Show SMILES C\C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+
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n/an/a 0.800n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154339
PNG
(CHEMBL3774660)
Show SMILES CN(C)CCOc1ccc(cc1)C(=C(/C)c1ccccc1)\c1ccc(O)cc1
Show InChI InChI=1S/C25H27NO2/c1-19(20-7-5-4-6-8-20)25(21-9-13-23(27)14-10-21)22-11-15-24(16-12-22)28-18-17-26(2)3/h4-16,27H,17-18H2,1-3H3/b25-19+
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n/an/a 1.30n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154315
PNG
(CHEMBL3775434)
Show SMILES CC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C29H31NO3/c1-22(24-8-4-3-5-9-24)29(26-12-16-28(17-13-26)33-23(2)31)25-10-14-27(15-11-25)32-21-20-30-18-6-7-19-30/h3-5,8-17H,6-7,18-21H2,1-2H3/b29-22-
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n/an/a 7.70n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 8n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154310
PNG
(CHEMBL3775283)
Show SMILES CC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO3/c1-23(25-9-5-3-6-10-25)30(27-13-17-29(18-14-27)34-24(2)32)26-11-15-28(16-12-26)33-22-21-31-19-7-4-8-20-31/h3,5-6,9-18H,4,7-8,19-22H2,1-2H3/b30-23-
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n/an/a 12n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154312
PNG
(CHEMBL3775129)
Show SMILES CN(C)CCOc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C27H29NO3/c1-20(22-8-6-5-7-9-22)27(24-12-16-26(17-13-24)31-21(2)29)23-10-14-25(15-11-23)30-19-18-28(3)4/h5-17H,18-19H2,1-4H3/b27-20+
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n/an/a 22n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154316
PNG
(CHEMBL3775224)
Show SMILES CCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C31H35NO3/c1-3-9-30(33)35-29-18-14-27(15-19-29)31(24(2)25-10-5-4-6-11-25)26-12-16-28(17-13-26)34-23-22-32-20-7-8-21-32/h4-6,10-19H,3,7-9,20-23H2,1-2H3/b31-24-
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n/an/a 27n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154314
PNG
(CHEMBL3775410)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C35H45NO3/c1-5-6-7-8-9-10-14-17-34(37)39-33-24-20-31(21-25-33)35(28(2)29-15-12-11-13-16-29)30-18-22-32(23-19-30)38-27-26-36(3)4/h11-13,15-16,18-25H,5-10,14,17,26-27H2,1-4H3/b35-28-
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n/an/a 32n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154311
PNG
(CHEMBL3775375)
Show SMILES CCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H37NO3/c1-3-10-31(34)36-30-19-15-28(16-20-30)32(25(2)26-11-6-4-7-12-26)27-13-17-29(18-14-27)35-24-23-33-21-8-5-9-22-33/h4,6-7,11-20H,3,5,8-10,21-24H2,1-2H3/b32-25-
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n/an/a 33n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154313
PNG
(CHEMBL3775006)
Show SMILES CCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C29H33NO3/c1-5-9-28(31)33-27-18-14-25(15-19-27)29(22(2)23-10-7-6-8-11-23)24-12-16-26(17-13-24)32-21-20-30(3)4/h6-8,10-19H,5,9,20-21H2,1-4H3/b29-22-
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n/an/a 35n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154340
PNG
(CHEMBL3775016)
Show SMILES C\C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+
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n/an/a 40n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154338
PNG
(CHEMBL3775978)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C37H47NO3/c1-3-4-5-6-7-8-12-17-36(39)41-35-24-20-33(21-25-35)37(30(2)31-15-10-9-11-16-31)32-18-22-34(23-19-32)40-29-28-38-26-13-14-27-38/h9-11,15-16,18-25H,3-8,12-14,17,26-29H2,1-2H3/b37-30-
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n/an/a 48n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154307
PNG
(CHEMBL3774642)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C38H49NO3/c1-3-4-5-6-7-8-13-18-37(40)42-36-25-21-34(22-26-36)38(31(2)32-16-11-9-12-17-32)33-19-23-35(24-20-33)41-30-29-39-27-14-10-15-28-39/h9,11-12,16-17,19-26H,3-8,10,13-15,18,27-30H2,1-2H3/b38-31-
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n/an/a 81n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 100n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 180n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154315
PNG
(CHEMBL3775434)
Show SMILES CC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C29H31NO3/c1-22(24-8-4-3-5-9-24)29(26-12-16-28(17-13-26)33-23(2)31)25-10-14-27(15-11-25)32-21-20-30-18-6-7-19-30/h3-5,8-17H,6-7,18-21H2,1-2H3/b29-22-
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n/an/a 260n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%