Found 151 hits with Last Name = 'gingell' and Initial = 'h' 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)) | BDBM50169743
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r| Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 | PDB
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| Article
PubMed
| n/a | n/a | 0.0631 | 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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
(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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| PDB
Article
PubMed
| 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 Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084948
(CHEMBL195515 | GW7604)Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1 Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+ | PDB
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| Article
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| n/a | n/a | 0.145 | 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 | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50169743
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r| Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 | PDB
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PubMed
| 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 progesterone receptor in human MCF cells assessed as estradiol-induced receptor response |
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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
(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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| PDB
Article
PubMed
| 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 Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153694
(CHEMBL3774584)Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50125052
(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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| Article
PubMed
| n/a | n/a | 0.282 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response |
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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM20608
(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- | PDB
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| PDB
Article
PubMed
| n/a | n/a | 0.309 | 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 Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153695
(CHEMBL3775908)Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153696
(CHEMBL3774690)Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125055
(CHEMBL3623002)Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 0.417 | 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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153661
(CHEMBL3774510)Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.690 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125055
(CHEMBL3623002)Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| n/a | n/a | 0.708 | 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 | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM20608
(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- | PDB
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| Article
PubMed
| n/a | n/a | 0.794 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response |
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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
(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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Article
PubMed
| 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 Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125052
(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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Article
PubMed
| 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 Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50169743
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r| Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1 | PDB
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PubMed
| n/a | n/a | 0.813 | 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 | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50125055
(CHEMBL3623002)Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C25H26F2N2O2/c1-14(2)13-29-15(3)10-18-17-6-4-5-7-21(17)28-24(18)25(29)23-19(26)11-16(12-20(23)27)8-9-22(30)31/h4-9,11-12,14-15,25,28H,10,13H2,1-3H3,(H,30,31)/b9-8+/t15-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.832 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response |
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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125054
(CHEMBL3623003 | US10130617, Example 2 | WO-2014/19...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C25H27FN2O2/c1-16-14-20-19-6-4-5-7-21(19)27-23(20)24(28(16)15-25(2,3)26)18-11-8-17(9-12-18)10-13-22(29)30/h4-13,16,24,27H,14-15H2,1-3H3,(H,29,30)/b13-10+/t16-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.851 | 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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153708
(CHEMBL3774777)Show SMILES OC(=O)\C=C\c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C25H20F3NO4/c26-25(27,28)33-21-9-6-19(7-10-21)29-14-13-18-15-20(30)8-11-22(18)24(29)17-4-1-16(2-5-17)3-12-23(31)32/h1-12,15,24,30H,13-14H2,(H,31,32)/b12-3+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 0.960 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153694
(CHEMBL3774584)Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.970 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125054
(CHEMBL3623003 | US10130617, Example 2 | WO-2014/19...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C25H27FN2O2/c1-16-14-20-19-6-4-5-7-21(19)27-23(20)24(28(16)15-25(2,3)26)18-11-8-17(9-12-18)10-13-22(29)30/h4-13,16,24,27H,14-15H2,1-3H3,(H,29,30)/b13-10+/t16-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1 | 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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153697
(CHEMBL3774737)Show SMILES COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H27F2NO4/c1-14(13-31-3)12-27-15(2)8-17-11-18(28)5-6-19(17)24(27)23-20(25)9-16(10-21(23)26)4-7-22(29)30/h4-7,9-11,14-15,24,28H,8,12-13H2,1-3H3,(H,29,30)/b7-4+/t14-,15-,24+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153695
(CHEMBL3775908)Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153662
(CHEMBL3775833)Show SMILES C[C@H](CF)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r| Show InChI InChI=1S/C24H28FNO3/c1-16(14-25)15-26-23(18-7-4-17(5-8-18)6-11-22(28)29)21-10-9-20(27)12-19(21)13-24(26,2)3/h4-12,16,23,27H,13-15H2,1-3H3,(H,28,29)/b11-6+/t16-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153658
(CHEMBL3775378)Show SMILES CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153692
(CHEMBL3775766)Show SMILES CC(C)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H27F2NO3/c1-14(2)13-27-23(18-7-6-17(28)11-16(18)12-24(27,3)4)22-19(25)9-15(10-20(22)26)5-8-21(29)30/h5-11,14,23,28H,12-13H2,1-4H3,(H,29,30)/b8-5+/t23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153661
(CHEMBL3774510)Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153693
(CHEMBL3775795)Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1c1ccc(OC(F)(F)F)cc1)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C26H22F3NO4/c1-16-14-19-15-21(31)9-12-23(19)25(18-5-2-17(3-6-18)4-13-24(32)33)30(16)20-7-10-22(11-8-20)34-26(27,28)29/h2-13,15-16,25,31H,14H2,1H3,(H,32,33)/b13-4+/t16-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153692
(CHEMBL3775766)Show SMILES CC(C)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H27F2NO3/c1-14(2)13-27-23(18-7-6-17(28)11-16(18)12-24(27,3)4)22-19(25)9-15(10-20(22)26)5-8-21(29)30/h5-11,14,23,28H,12-13H2,1-4H3,(H,29,30)/b8-5+/t23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125077
(CHEMBL3623001)Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C25H28N2O2/c1-16(2)15-27-17(3)14-21-20-6-4-5-7-22(20)26-24(21)25(27)19-11-8-18(9-12-19)10-13-23(28)29/h4-13,16-17,25-26H,14-15H2,1-3H3,(H,28,29)/b13-10+/t17-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10 | 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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153660
(CHEMBL3774447)Show SMILES CC(C)(F)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r| Show InChI InChI=1S/C24H28FNO3/c1-23(2,25)15-26-22(17-8-5-16(6-9-17)7-12-21(28)29)20-11-10-19(27)13-18(20)14-24(26,3)4/h5-13,22,27H,14-15H2,1-4H3,(H,28,29)/b12-7+/t22-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153697
(CHEMBL3774737)Show SMILES COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H27F2NO4/c1-14(13-31-3)12-27-15(2)8-17-11-18(28)5-6-19(17)24(27)23-20(25)9-16(10-21(23)26)4-7-22(29)30/h4-7,9-11,14-15,24,28H,8,12-13H2,1-3H3,(H,29,30)/b7-4+/t14-,15-,24+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50041611
((2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRY...)Show SMILES CC\C(=C(/c1ccccc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1 Show InChI InChI=1S/C25H22O2/c1-2-23(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-16-13-19(14-17-22)15-18-24(26)27/h3-18H,2H2,1H3,(H,26,27)/b18-15+,25-23- | PDB
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| PDB
Article
PubMed
| n/a | n/a | 3.20 | 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 Structure (crystal) |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50125054
(CHEMBL3623003 | US10130617, Example 2 | WO-2014/19...)Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C25H27FN2O2/c1-16-14-20-19-6-4-5-7-21(19)27-23(20)24(28(16)15-25(2,3)26)18-11-8-17(9-12-18)10-13-22(29)30/h4-13,16,24,27H,14-15H2,1-3H3,(H,29,30)/b13-10+/t16-,24-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response |
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 | |
Progesterone receptor
(Homo sapiens (Human)) | BDBM50125077
(CHEMBL3623001)Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C25H28N2O2/c1-16(2)15-27-17(3)14-21-20-6-4-5-7-22(20)26-24(21)25(27)19-11-8-18(9-12-19)10-13-23(28)29/h4-13,16-17,25-26H,14-15H2,1-3H3,(H,28,29)/b13-10+/t17-,25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at progesterone receptor in human MCF cells assessed as estradiol-induced receptor response |
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 | |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM35948
(4-pyridinoxy-2-anilinopyridine-based compound, 12)Show SMILES COc1cccc(Nc2cc(Oc3cc(C)c(C)nc3-c3ccccn3)ccn2)c1 Show InChI InChI=1S/C24H22N4O2/c1-16-13-22(24(27-17(16)2)21-9-4-5-11-25-21)30-20-10-12-26-23(15-20)28-18-7-6-8-19(14-18)29-3/h4-15H,1-3H3,(H,26,28) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | 32 | n/a | n/a | 7.4 | 23 |
AstraZeneca
| Assay Description
A fluorescence polarization assay was used to assess the ALK5 binding capacity and biochemical activity of compounds. ALK5 protein was added to each ... |
J Med Chem 52: 7901-5 (2009)
Article DOI: 10.1021/jm900807w
BindingDB Entry DOI: 10.7270/Q2KS6PXG |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153707
(CHEMBL3775824)Show SMILES CC(C)CN1CCc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C22H25NO3/c1-15(2)14-23-12-11-18-13-19(24)8-9-20(18)22(23)17-6-3-16(4-7-17)5-10-21(25)26/h3-10,13,15,22,24H,11-12,14H2,1-2H3,(H,25,26)/b10-5+/t22-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 4.40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153716
(CHEMBL3775344)Show SMILES OC(=O)\C=C\c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccccc1 Show InChI InChI=1S/C24H21NO3/c26-21-11-12-22-19(16-21)14-15-25(20-4-2-1-3-5-20)24(22)18-9-6-17(7-10-18)8-13-23(27)28/h1-13,16,24,26H,14-15H2,(H,27,28)/b13-8+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153704
(CHEMBL3775242)Show SMILES CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@@]1(C)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C24H29NO3/c1-16(2)15-25-17(3)13-19-14-21(26)10-11-22(19)24(25,4)20-8-5-18(6-9-20)7-12-23(27)28/h5-12,14,16-17,26H,13,15H2,1-4H3,(H,27,28)/b12-7+/t17-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153698
(CHEMBL3775329)Show SMILES COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C24H29NO4/c1-16(15-29-3)14-25-17(2)12-20-13-21(26)9-10-22(20)24(25)19-7-4-18(5-8-19)6-11-23(27)28/h4-11,13,16-17,24,26H,12,14-15H2,1-3H3,(H,27,28)/b11-6+/t16-,17-,24-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.80 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM35949
(4-pyridinoxy-2-anilinopyridine-based compound, 13)Show SMILES Cc1cc(Oc2ccnc(Nc3cccc(c3)N3CCOCC3)c2)c(nc1C)-c1ccccn1 Show InChI InChI=1S/C27H27N5O2/c1-19-16-25(27(30-20(19)2)24-8-3-4-10-28-24)34-23-9-11-29-26(18-23)31-21-6-5-7-22(17-21)32-12-14-33-15-13-32/h3-11,16-18H,12-15H2,1-2H3,(H,29,31) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | 62 | n/a | n/a | 7.4 | 23 |
AstraZeneca
| Assay Description
A fluorescence polarization assay was used to assess the ALK5 binding capacity and biochemical activity of compounds. ALK5 protein was added to each ... |
J Med Chem 52: 7901-5 (2009)
Article DOI: 10.1021/jm900807w
BindingDB Entry DOI: 10.7270/Q2KS6PXG |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153693
(CHEMBL3775795)Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1c1ccc(OC(F)(F)F)cc1)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C26H22F3NO4/c1-16-14-19-15-21(31)9-12-23(19)25(18-5-2-17(3-6-18)4-13-24(32)33)30(16)20-7-10-22(11-8-20)34-26(27,28)29/h2-13,15-16,25,31H,14H2,1H3,(H,32,33)/b13-4+/t16-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153696
(CHEMBL3774690)Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 6.20 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153660
(CHEMBL3774447)Show SMILES CC(C)(F)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r| Show InChI InChI=1S/C24H28FNO3/c1-23(2,25)15-26-22(17-8-5-16(6-9-17)7-12-21(28)29)20-11-10-19(27)13-18(20)14-24(26,3)4/h5-13,22,27H,14-15H2,1-4H3,(H,28,29)/b12-7+/t22-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50125077
(CHEMBL3623001)Show SMILES CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C25H28N2O2/c1-16(2)15-27-17(3)14-21-20-6-4-5-7-22(20)26-24(21)25(27)19-11-8-18(9-12-19)10-13-23(28)29/h4-13,16-17,25-26H,14-15H2,1-3H3,(H,28,29)/b13-10+/t17-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.5 | 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 | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084948
(CHEMBL195515 | GW7604)Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(\C=C\C(O)=O)cc1)c1ccccc1 Show InChI InChI=1S/C25H22O3/c1-2-23(19-6-4-3-5-7-19)25(21-13-15-22(26)16-14-21)20-11-8-18(9-12-20)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.80 | 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 | |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM35946
(4-pyridinoxy-2-anilinopyridine-based compound, 10)Show SMILES COc1ccccc1Nc1cc(Oc2cc(C)c(C)nc2-c2ccccn2)ccn1 Show InChI InChI=1S/C24H22N4O2/c1-16-14-22(24(27-17(16)2)20-9-6-7-12-25-20)30-18-11-13-26-23(15-18)28-19-8-4-5-10-21(19)29-3/h4-15H,1-3H3,(H,26,28) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | 114 | n/a | n/a | 7.4 | 23 |
AstraZeneca
| Assay Description
A fluorescence polarization assay was used to assess the ALK5 binding capacity and biochemical activity of compounds. ALK5 protein was added to each ... |
J Med Chem 52: 7901-5 (2009)
Article DOI: 10.1021/jm900807w
BindingDB Entry DOI: 10.7270/Q2KS6PXG |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153703
(CHEMBL3775540)Show SMILES CC(C)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r| Show InChI InChI=1S/C24H29NO3/c1-16(2)15-25-23(18-8-5-17(6-9-18)7-12-22(27)28)21-11-10-20(26)13-19(21)14-24(25,3)4/h5-13,16,23,26H,14-15H2,1-4H3,(H,27,28)/b12-7+/t23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50153662
(CHEMBL3775833)Show SMILES C[C@H](CF)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r| Show InChI InChI=1S/C24H28FNO3/c1-16(14-25)15-26-23(18-7-4-17(5-8-18)6-11-22(28)29)21-10-9-20(27)12-19(21)13-24(26,2)3/h4-12,16,23,27H,13-15H2,1-3H3,(H,28,29)/b11-6+/t16-,23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay |
ACS Med Chem Lett 7: 94-9 (2016)
Article DOI: 10.1021/acsmedchemlett.5b00413
BindingDB Entry DOI: 10.7270/Q2HD7XHZ |
More data for this
Ligand-Target Pair | |
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