Found 15 hits Enz. Inhib. hit(s) with Target = 'Estrogen receptor' and Ligand = 'BDBM50125052' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
UniProtKB/SwissProt
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| n/a | n/a | 0.138 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Antagonist activity at ERalpha receptor in human MCF7 cells |
J Med Chem 58: 8128-40 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00984 BindingDB Entry DOI: 10.7270/Q2F76FCN |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Induction of estrogen receptor degradation in human MCF7 cells |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127601 BindingDB Entry DOI: 10.7270/Q2MS3XDT |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| n/a | n/a | 0.209 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Antagonist activity at ERalpha receptor in human MCF7 cells in presence of 0.25 uM tamoxifen |
J Med Chem 58: 8128-40 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00984 BindingDB Entry DOI: 10.7270/Q2F76FCN |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| n/a | n/a | 0.210 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to estrogen receptor (unknown origin) |
Citation and Details
Article DOI: 10.1016/j.bmcl.2020.127601 BindingDB Entry DOI: 10.7270/Q2MS3XDT |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| n/a | n/a | 0.316 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immuno... |
ACS Med Chem Lett 10: 1492-1497 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00370 BindingDB Entry DOI: 10.7270/Q21839SV |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus inf... |
ACS Med Chem Lett 10: 1492-1497 (2019)
Article DOI: 10.1021/acsmedchemlett.9b00370 BindingDB Entry DOI: 10.7270/Q21839SV |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Binding affinity to ERalpha receptor (unknown origin) |
J Med Chem 58: 8128-40 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00984 BindingDB Entry DOI: 10.7270/Q2F76FCN |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description Binding affinity to ERalpha receptor (unknown origin) |
J Med Chem 58: 8128-40 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00984 BindingDB Entry DOI: 10.7270/Q2F76FCN |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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TBA
| |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2348QB4 |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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AstraZeneca AB
US Patent
| Assay Description The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human... |
US Patent US10130617 (2018)
BindingDB Entry DOI: 10.7270/Q2TX3HFJ |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
![PNG](/data/jpeg/tenK5012/BindingDB_50125052.png) (CHEMBL3623004 | US10130617, Example 1 | US20240043...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1 | PDB
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| n/a | n/a | <640 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca AB
US Patent
| Assay Description The ability of compounds to bind to isolated Estrogen Receptor Alpha Ligand binding domain (ER alpha LBD (GST)) was assessed in competition assays us... |
US Patent US10130617 (2018)
BindingDB Entry DOI: 10.7270/Q2TX3HFJ |
More data for this Ligand-Target Pair | ![3D 3D](/images/Docked_3d.png) 3D Structure (crystal) |