Found 93 hits Enz. Inhib. hit(s) with all data for entry = 50045845 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)) | 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 | 0.150 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084973
(CHEMBL3427401)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(-5.36,-.45,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-7.73,3.72,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-2.68,.77,;-1.33,1.54,;-1.33,3.08,;.01,3.84,;1.34,3.07,;2.68,3.83,;2.69,5.37,;4.02,6.14,;4.03,7.68,;5.37,8.44,;6.43,7.82,;5.37,9.68,;1.36,6.15,;.02,5.38,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C25H17FO6/c1-14-12-16(26)5-9-19(14)23-24(20-10-6-17(27)13-21(20)32-25(23)30)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-4+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084974
(CHEMBL3427402)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;9.33,-2.06,;10.4,-2.47,;10.22,-3.6,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084971
(CHEMBL3427399)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(2.93,3.7,;4,3.08,;5.33,3.85,;6.67,3.07,;8,3.84,;9.34,3.07,;10.4,3.68,;9.33,1.83,;10.4,2.45,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C27H19F3O6/c1-15-12-19(36-27(28,29)30)8-10-20(15)25-22(21-9-7-18(31)14-23(21)35-26(25)34)13-17-4-2-16(3-5-17)6-11-24(32)33/h2-12,14,31H,13H2,1H3,(H,32,33)/b11-6+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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 ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084986
(CHEMBL3427405)Show SMILES Cc1cc(F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2c(F)cc(O)cc2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.86,-2.98,;.87,-4.17,;1.4,-5.61,;.41,-6.79,;-1.1,-6.53,;-2.1,-7.71,;-3.61,-7.44,;-4.61,-8.62,;-4.19,-9.78,;-5.82,-8.4,;-1.63,-5.08,;-.64,-3.9,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H18F2O5/c1-14-10-17(27)7-8-19(14)24-20(11-16-4-2-15(3-5-16)6-9-23(30)31)25-21(28)12-18(29)13-22(25)33-26(24)32/h2-10,12-13,29H,11H2,1H3,(H,30,31)/b9-6+ | 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
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084970
(CHEMBL3427398)Show SMILES Cc1cc(Cl)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,-.46,;5.33,.77,;6.66,1.54,;6.66,3.08,;7.73,3.7,;5.33,3.85,;3.99,3.08,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C26H19ClO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084965
(CHEMBL3427393)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1 Show InChI InChI=1S/C26H17F3O6/c27-26(28,29)35-19-9-6-17(7-10-19)24-21(20-11-8-18(30)14-22(20)34-25(24)33)13-16-3-1-15(2-4-16)5-12-23(31)32/h1-12,14,30H,13H2,(H,31,32)/b12-5+ | 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
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084967
(CHEMBL3427395)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(F)cc3Cl)c(=O)oc3cc(O)ccc23)cc1 |(-6.67,7.39,;-6.67,6.16,;-7.74,5.54,;-5.33,5.39,;-4,6.16,;-2.66,5.39,;-1.33,6.16,;0,5.39,;0,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;4,1.54,;3.99,3.08,;5.33,3.85,;6.66,3.08,;7.73,3.7,;6.66,1.54,;5.33,.77,;5.33,-.46,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,;-2.68,.77,;-1.33,1.54,;,.77,;-1.33,3.08,;-2.67,3.85,)| Show InChI InChI=1S/C25H16ClFO5/c26-21-12-16(27)6-8-19(21)24-20(18-9-7-17(28)13-22(18)32-25(24)31)11-15-3-1-14(2-4-15)5-10-23(29)30/h1-10,12-13,28H,11H2,(H,29,30)/b10-5+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| 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
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084974
(CHEMBL3427402)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;9.33,-2.06,;10.4,-2.47,;10.22,-3.6,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084966
(CHEMBL3427394)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(F)cc3F)c(=O)oc3cc(O)ccc23)cc1 |(-6.67,7.39,;-6.67,6.16,;-7.74,5.54,;-5.33,5.39,;-4,6.16,;-2.66,5.39,;-1.33,6.16,;0,5.39,;0,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;4,1.54,;3.99,3.08,;5.33,3.85,;6.66,3.08,;7.73,3.7,;6.66,1.54,;5.33,.77,;5.33,-.46,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,;-2.68,.77,;-1.33,1.54,;,.77,;-1.33,3.08,;-2.67,3.85,)| Show InChI InChI=1S/C25H16F2O5/c26-16-6-8-19(21(27)12-16)24-20(18-9-7-17(28)13-22(18)32-25(24)31)11-15-3-1-14(2-4-15)5-10-23(29)30/h1-10,12-13,28H,11H2,(H,29,30)/b10-5+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085034
(CHEMBL3427407)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)c(F)c2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;-1.33,2.77,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C25H16F2O6/c1-13-12-15(26)5-8-17(13)21-23(18-9-10-19(28)22(27)24(18)33-25(21)31)32-16-6-2-14(3-7-16)4-11-20(29)30/h2-12,28H,1H3,(H,29,30)/b11-4+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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 ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| 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 ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084950
(CHEMBL3427390)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1 Show InChI InChI=1S/C25H17ClO5/c26-18-8-6-17(7-9-18)24-21(20-11-10-19(27)14-22(20)31-25(24)30)13-16-3-1-15(2-4-16)5-12-23(28)29/h1-12,14,27H,13H2,(H,28,29)/b12-5+ | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084964
(CHEMBL3427392)Show SMILES COc1ccc(cc1)-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O Show InChI InChI=1S/C26H20O6/c1-31-20-10-7-18(8-11-20)25-22(21-12-9-19(27)15-23(21)32-26(25)30)14-17-4-2-16(3-5-17)6-13-24(28)29/h2-13,15,27H,14H2,1H3,(H,28,29)/b13-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084974
(CHEMBL3427402)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;9.33,-2.06,;10.4,-2.47,;10.22,-3.6,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation wit... |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084974
(CHEMBL3427402)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;9.33,-2.06,;10.4,-2.47,;10.22,-3.6,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Agonist activity at ER alpha in human MCF7 cells assessed as PR gene expression after 24 hrs by laser scanning imaging cytometer analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084969
(CHEMBL3427397)Show SMILES Cc1cc(F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,-.46,;5.33,.77,;6.66,1.54,;6.66,3.08,;7.73,3.7,;5.33,3.85,;3.99,3.08,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084963
(CHEMBL3427391)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(cc3)C(F)(F)F)c(=O)oc3cc(O)ccc23)cc1 Show InChI InChI=1S/C26H17F3O5/c27-26(28,29)18-8-6-17(7-9-18)24-21(20-11-10-19(30)14-22(20)34-25(24)33)13-16-3-1-15(2-4-16)5-12-23(31)32/h1-12,14,30H,13H2,(H,31,32)/b12-5+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084972
(CHEMBL3427400)Show SMILES Cc1cc(F)ccc1-c1c(-c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,-.46,;5.33,.77,;6.66,1.54,;6.66,3.08,;7.73,3.7,;5.33,3.85,;3.99,3.08,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;-0,3.85,;0,5.39,;1.34,6.16,;1.34,7.7,;2.68,8.47,;2.68,10.01,;1.62,10.63,;3.75,10.62,;2.67,5.39,;2.67,3.85,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C25H17FO5/c1-14-12-17(26)7-9-19(14)24-23(16-5-2-15(3-6-16)4-11-22(28)29)20-10-8-18(27)13-21(20)31-25(24)30/h2-13,27H,1H3,(H,28,29)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084944
(CHEMBL3427388)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3cccc(OC(F)(F)F)c3)c(=O)oc3cc(O)ccc23)cc1 Show InChI InChI=1S/C26H17F3O6/c27-26(28,29)35-19-3-1-2-17(13-19)24-21(20-10-9-18(30)14-22(20)34-25(24)33)12-16-6-4-15(5-7-16)8-11-23(31)32/h1-11,13-14,30H,12H2,(H,31,32)/b11-8+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
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
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084971
(CHEMBL3427399)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(2.93,3.7,;4,3.08,;5.33,3.85,;6.67,3.07,;8,3.84,;9.34,3.07,;10.4,3.68,;9.33,1.83,;10.4,2.45,;6.66,1.53,;5.33,.77,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C27H19F3O6/c1-15-12-19(36-27(28,29)30)8-10-20(15)25-22(21-9-7-18(31)14-23(21)35-26(25)34)13-17-4-2-16(3-5-17)6-11-24(32)33/h2-12,14,31H,13H2,1H3,(H,32,33)/b11-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084992
(CHEMBL3427406)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2cc(F)c(O)cc2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C25H16F2O6/c1-13-10-15(26)5-8-17(13)23-24(18-11-19(27)20(28)12-21(18)33-25(23)31)32-16-6-2-14(3-7-16)4-9-22(29)30/h2-12,28H,1H3,(H,29,30)/b9-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084947
(CHEMBL3427385)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1 Show InChI InChI=1S/C25H18O5/c26-19-11-12-20-21(14-17-8-6-16(7-9-17)10-13-23(27)28)24(18-4-2-1-3-5-18)25(29)30-22(20)15-19/h1-13,15,26H,14H2,(H,27,28)/b13-10+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084943
(CHEMBL3427389)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1 Show InChI InChI=1S/C25H17FO5/c26-18-8-6-17(7-9-18)24-21(20-11-10-19(27)14-22(20)31-25(24)30)13-16-3-1-15(2-4-16)5-12-23(28)29/h1-12,14,27H,13H2,(H,28,29)/b12-5+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084985
(CHEMBL3427404)Show SMILES CN(c1ccc(\C=C\C(O)=O)cc1)c1c(-c2ccc(F)cc2C)c(=O)oc2cc(O)ccc12 |(2.4,-3.69,;1.33,-3.08,;0,-3.85,;-1.33,-3.08,;-2.67,-3.85,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-1.33,-6.16,;0,-5.39,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;7.73,-3.7,;6.66,-1.54,;5.33,-.77,;5.33,.46,;2.66,.77,;3.73,1.38,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;-2.68,-.77,;-1.33,-1.54,;,-.77,)| Show InChI InChI=1S/C26H20FNO5/c1-15-13-17(27)6-10-20(15)24-25(21-11-9-19(29)14-22(21)33-26(24)32)28(2)18-7-3-16(4-8-18)5-12-23(30)31/h3-14,29H,1-2H3,(H,30,31)/b12-5+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085039
(CHEMBL3425530)Show SMILES Cc1cc2c(Cc3ccc(\C=C\C(O)=O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O Show InChI InChI=1S/C27H19F3O6/c1-15-12-20-21(13-17-4-2-16(3-5-17)6-11-24(32)33)25(26(34)35-23(20)14-22(15)31)18-7-9-19(10-8-18)36-27(28,29)30/h2-12,14,31H,13H2,1H3,(H,32,33)/b11-6+ | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084968
(CHEMBL3427396)Show SMILES COc1cc(F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(6.41,-1.38,;5.34,-.77,;5.33,.77,;6.66,1.54,;6.66,3.08,;7.73,3.7,;5.33,3.85,;3.99,3.08,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C26H19FO6/c1-32-22-13-17(27)7-9-20(22)25-21(19-10-8-18(28)14-23(19)33-26(25)31)12-16-4-2-15(3-5-16)6-11-24(29)30/h2-11,13-14,28H,12H2,1H3,(H,29,30)/b11-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
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
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation wit... |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085070
(CHEMBL3427415)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccccc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;10.22,-3.6,;9.33,-2.06,;10.4,-2.47,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H17F3O6/c1-15-14-18(35-26(27,28)29)11-12-19(15)23-24(20-4-2-3-5-21(20)34-25(23)32)33-17-9-6-16(7-10-17)8-13-22(30)31/h2-14H,1H3,(H,30,31)/b13-8+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084946
(CHEMBL3427386)Show SMILES Cc1cccc(c1)-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O Show InChI InChI=1S/C26H20O5/c1-16-3-2-4-19(13-16)25-22(21-11-10-20(27)15-23(21)31-26(25)30)14-18-7-5-17(6-8-18)9-12-24(28)29/h2-13,15,27H,14H2,1H3,(H,28,29)/b12-9+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084973
(CHEMBL3427401)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(-5.36,-.45,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-7.73,3.72,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-2.68,.77,;-1.33,1.54,;-1.33,3.08,;.01,3.84,;1.34,3.07,;2.68,3.83,;2.69,5.37,;4.02,6.14,;4.03,7.68,;5.37,8.44,;6.43,7.82,;5.37,9.68,;1.36,6.15,;.02,5.38,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C25H17FO6/c1-14-12-16(26)5-9-19(14)23-24(20-10-6-17(27)13-21(20)32-25(23)30)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084984
(CHEMBL3427403)Show SMILES Cc1cc(F)ccc1-c1c(Nc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C25H18FNO5/c1-14-12-16(26)5-9-19(14)23-24(20-10-8-18(28)13-21(20)32-25(23)31)27-17-6-2-15(3-7-17)4-11-22(29)30/h2-13,27-28H,1H3,(H,29,30)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084973
(CHEMBL3427401)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(-5.36,-.45,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-7.73,3.72,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-2.68,.77,;-1.33,1.54,;-1.33,3.08,;.01,3.84,;1.34,3.07,;2.68,3.83,;2.69,5.37,;4.02,6.14,;4.03,7.68,;5.37,8.44,;6.43,7.82,;5.37,9.68,;1.36,6.15,;.02,5.38,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C25H17FO6/c1-14-12-16(26)5-9-19(14)23-24(20-10-6-17(27)13-21(20)32-25(23)30)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Agonist activity at ER alpha in human MCF7 cells assessed as PR gene expression after 24 hrs by laser scanning imaging cytometer analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084973
(CHEMBL3427401)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(-5.36,-.45,;-5.35,.78,;-6.68,1.56,;-6.67,3.1,;-7.73,3.72,;-5.33,3.86,;-4,3.08,;-4.01,1.54,;-2.68,.77,;-1.33,1.54,;-1.33,3.08,;.01,3.84,;1.34,3.07,;2.68,3.83,;2.69,5.37,;4.02,6.14,;4.03,7.68,;5.37,8.44,;6.43,7.82,;5.37,9.68,;1.36,6.15,;.02,5.38,;,.77,;1.33,1.54,;2.66,.77,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,)| Show InChI InChI=1S/C25H17FO6/c1-14-12-16(26)5-9-19(14)23-24(20-10-6-17(27)13-21(20)32-25(23)30)31-18-7-2-15(3-8-18)4-11-22(28)29/h2-13,27H,1H3,(H,28,29)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation wit... |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084970
(CHEMBL3427398)Show SMILES Cc1cc(Cl)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,-.46,;5.33,.77,;6.66,1.54,;6.66,3.08,;7.73,3.7,;5.33,3.85,;3.99,3.08,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C26H19ClO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084945
(CHEMBL3427387)Show SMILES COc1cccc(c1)-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O Show InChI InChI=1S/C26H20O6/c1-31-20-4-2-3-18(14-20)25-22(21-11-10-19(27)15-23(21)32-26(25)30)13-17-7-5-16(6-8-17)9-12-24(28)29/h2-12,14-15,27H,13H2,1H3,(H,28,29)/b12-9+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085095
(CHEMBL3427501)Show SMILES CCOc1ccc2c(Oc3ccc(\C=C\C(O)=O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1 |(-6.42,1.38,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;10.22,-3.6,;9.33,-2.06,;10.4,-2.47,;6.66,-1.54,;5.33,-.77,;5.33,.26,;2.66,.77,;3.73,1.38,;1.33,1.54,;,.77,;-1.33,1.54,)| Show InChI InChI=1S/C28H21F3O7/c1-3-35-19-9-12-22-23(15-19)37-27(34)25(21-11-10-20(14-16(21)2)38-28(29,30)31)26(22)36-18-7-4-17(5-8-18)6-13-24(32)33/h4-15H,3H2,1-2H3,(H,32,33)/b13-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085080
(CHEMBL3427500)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccc(cc2oc1=O)C(F)F |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;10.22,-3.6,;9.33,-2.06,;10.4,-2.47,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,;-4.02,1.54,;-5.08,.92,;-4.02,2.77,)| Show InChI InChI=1S/C27H17F5O6/c1-14-12-18(38-27(30,31)32)8-10-19(14)23-24(36-17-6-2-15(3-7-17)4-11-22(33)34)20-9-5-16(25(28)29)13-21(20)37-26(23)35/h2-13,25H,1H3,(H,33,34)/b11-4+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084965
(CHEMBL3427393)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1 Show InChI InChI=1S/C26H17F3O6/c27-26(28,29)35-19-9-6-17(7-10-19)24-21(20-11-8-18(30)14-22(20)34-25(24)33)13-16-3-1-15(2-4-16)5-12-23(31)32/h1-12,14,30H,13H2,(H,31,32)/b12-5+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084986
(CHEMBL3427405)Show SMILES Cc1cc(F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2c(F)cc(O)cc2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.86,-2.98,;.87,-4.17,;1.4,-5.61,;.41,-6.79,;-1.1,-6.53,;-2.1,-7.71,;-3.61,-7.44,;-4.61,-8.62,;-4.19,-9.78,;-5.82,-8.4,;-1.63,-5.08,;-.64,-3.9,;,-.77,;-1.33,-1.54,;-1.33,-2.77,;-2.68,-.77,;-2.68,.77,;-3.75,1.39,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H18F2O5/c1-14-10-17(27)7-8-19(14)24-20(11-16-4-2-15(3-5-16)6-9-23(30)31)25-21(28)12-18(29)13-22(25)33-26(24)32/h2-10,12-13,29H,11H2,1H3,(H,30,31)/b9-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084985
(CHEMBL3427404)Show SMILES CN(c1ccc(\C=C\C(O)=O)cc1)c1c(-c2ccc(F)cc2C)c(=O)oc2cc(O)ccc12 |(2.4,-3.69,;1.33,-3.08,;0,-3.85,;-1.33,-3.08,;-2.67,-3.85,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-1.33,-6.16,;0,-5.39,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;7.73,-3.7,;6.66,-1.54,;5.33,-.77,;5.33,.46,;2.66,.77,;3.73,1.38,;1.33,1.54,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;-2.68,-.77,;-1.33,-1.54,;,-.77,)| Show InChI InChI=1S/C26H20FNO5/c1-15-13-17(27)6-10-20(15)24-25(21-11-9-19(29)14-22(21)33-26(24)32)28(2)18-7-3-16(4-8-18)5-12-23(30)31/h3-14,29H,1-2H3,(H,30,31)/b12-5+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084987
(CHEMBL3427414)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccccc2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C25H17FO5/c1-15-14-17(26)9-12-19(15)23-24(20-4-2-3-5-21(20)31-25(23)29)30-18-10-6-16(7-11-18)8-13-22(27)28/h2-14H,1H3,(H,27,28)/b13-8+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085070
(CHEMBL3427415)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccccc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;10.22,-3.6,;9.33,-2.06,;10.4,-2.47,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H17F3O6/c1-15-14-18(35-26(27,28)29)11-12-19(15)23-24(20-4-2-3-5-21(20)34-25(23)32)33-17-9-6-16(7-10-17)8-13-22(30)31/h2-14H,1H3,(H,30,31)/b13-8+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085053
(CHEMBL3427410)Show SMILES Cc1cc(F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(CO)cc2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-4.02,1.54,;-5.08,.92,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C27H21FO5/c1-16-12-20(28)8-10-21(16)26-23(13-18-4-2-17(3-5-18)7-11-25(30)31)22-9-6-19(15-29)14-24(22)33-27(26)32/h2-12,14,29H,13,15H2,1H3,(H,30,31)/b11-7+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084969
(CHEMBL3427397)Show SMILES Cc1cc(F)ccc1-c1c(Cc2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2oc1=O |(5.33,-.46,;5.33,.77,;6.66,1.54,;6.66,3.08,;7.73,3.7,;5.33,3.85,;3.99,3.08,;4,1.54,;2.66,.77,;1.33,1.54,;1.33,3.08,;0,3.85,;0,5.39,;-1.33,6.16,;-2.66,5.39,;-4,6.16,;-5.33,5.39,;-6.67,6.16,;-6.67,7.39,;-7.74,5.54,;-2.67,3.85,;-1.33,3.08,;,.77,;-1.33,1.54,;-2.68,.77,;-2.68,-.77,;-3.75,-1.39,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;3.73,-1.38,)| Show InChI InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084967
(CHEMBL3427395)Show SMILES OC(=O)\C=C\c1ccc(Cc2c(-c3ccc(F)cc3Cl)c(=O)oc3cc(O)ccc23)cc1 |(-6.67,7.39,;-6.67,6.16,;-7.74,5.54,;-5.33,5.39,;-4,6.16,;-2.66,5.39,;-1.33,6.16,;0,5.39,;0,3.85,;1.33,3.08,;1.33,1.54,;2.66,.77,;4,1.54,;3.99,3.08,;5.33,3.85,;6.66,3.08,;7.73,3.7,;6.66,1.54,;5.33,.77,;5.33,-.46,;2.66,-.77,;3.73,-1.38,;1.33,-1.54,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-3.75,-1.39,;-2.68,.77,;-1.33,1.54,;,.77,;-1.33,3.08,;-2.67,3.85,)| Show InChI InChI=1S/C25H16ClFO5/c26-21-12-16(27)6-8-19(21)24-20(18-9-7-17(28)13-22(18)32-25(24)31)11-15-3-1-14(2-4-15)5-10-23(29)30/h1-10,12-13,28H,11H2,(H,29,30)/b10-5+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085070
(CHEMBL3427415)Show SMILES Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccccc2oc1=O |(5.33,.26,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;10.22,-3.6,;9.33,-2.06,;10.4,-2.47,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C26H17F3O6/c1-15-14-18(35-26(27,28)29)11-12-19(15)23-24(20-4-2-3-5-21(20)34-25(23)32)33-17-9-6-16(7-10-17)8-13-22(30)31/h2-14H,1H3,(H,30,31)/b13-8+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Antagonist activity at ER alpha in human MCF7 cells assessed as inhibition of estradiol-induced PR expression treated for 24 hrs after incubation wit... |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50084987
(CHEMBL3427414)Show SMILES Cc1cc(F)ccc1-c1c(Oc2ccc(\C=C\C(O)=O)cc2)c2ccccc2oc1=O |(5.33,.46,;5.33,-.77,;6.66,-1.54,;6.66,-3.08,;7.73,-3.7,;5.33,-3.85,;3.99,-3.08,;4,-1.54,;2.66,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;,-.77,;-1.33,-1.54,;-2.68,-.77,;-2.68,.77,;-1.33,1.54,;,.77,;1.33,1.54,;2.66,.77,;3.73,1.38,)| Show InChI InChI=1S/C25H17FO5/c1-15-14-17(26)9-12-19(15)23-24(20-4-2-3-5-21(20)31-25(23)29)30-18-10-6-16(7-11-18)8-13-22(27)28/h2-14H,1H3,(H,27,28)/b13-8+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
Estrogen receptor
(Homo sapiens (Human)) | BDBM50085095
(CHEMBL3427501)Show SMILES CCOc1ccc2c(Oc3ccc(\C=C\C(O)=O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1 |(-6.42,1.38,;-5.35,.76,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;1.33,-3.08,;0,-3.85,;0,-5.39,;-1.33,-6.16,;-2.66,-5.39,;-4,-6.16,;-5.33,-5.39,;-6.67,-6.16,;-6.67,-7.39,;-7.74,-5.54,;-2.67,-3.85,;-1.33,-3.08,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;8,-3.85,;9.33,-3.08,;10.22,-3.6,;9.33,-2.06,;10.4,-2.47,;6.66,-1.54,;5.33,-.77,;5.33,.26,;2.66,.77,;3.73,1.38,;1.33,1.54,;,.77,;-1.33,1.54,)| Show InChI InChI=1S/C28H21F3O7/c1-3-35-19-9-12-22-23(15-19)37-27(34)25(21-11-10-20(14-16(21)2)38-28(29,30)31)26(22)36-18-7-4-17(5-8-18)6-13-24(32)33/h4-15H,3H2,1-2H3,(H,32,33)/b13-6+ | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis |
J Med Chem 58: 3522-33 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00066
BindingDB Entry DOI: 10.7270/Q2M32XGF |
More data for this
Ligand-Target Pair | |
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