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Compile Data Set for Download or QSAR

Found 560 hits with Last Name = 'norman' and Initial = 'ra'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((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
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n/an/a 0.0631n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
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=1/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-/s2
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n/an/a 0.138n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50084948
PNG
(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+
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n/an/a 0.145n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084948
PNG
(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+
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n/an/a 0.150n/an/an/an/an/an/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))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
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=1/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-/s2
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n/an/a 0.209n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((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
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n/an/a 0.209n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153694
PNG
(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=1/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+/s2
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n/an/a 0.25n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
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=1/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-/s2
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n/an/a 0.282n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 0.309n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50153695
PNG
(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=1/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+/s2
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n/an/a 0.370n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153696
PNG
(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=1/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-/s2
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n/an/a 0.400n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084973
PNG
(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+
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n/an/a 0.400n/an/an/an/an/an/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))
BDBM50125055
PNG
(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=1/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-/s2
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n/an/a 0.417n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084974
PNG
(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+
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n/an/a 0.5n/an/an/an/an/an/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))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
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=1/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-/s2
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n/an/a 0.676n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50153661
PNG
(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=1/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+/s2
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n/an/a 0.690n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125055
PNG
(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=1/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-/s2
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n/an/a 0.708n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 0.794n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1)
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=1/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-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50169743
PNG
((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
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50125055
PNG
(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=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125054
PNG
(CHEMBL3623003 | US10130617, Example 2)
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=1/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-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153708
PNG
(CHEMBL3774777)
Show SMILES OC(=O)\C=C\c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1/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+
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153694
PNG
(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=1/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+/s2
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084971
PNG
(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+
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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))
BDBM50125054
PNG
(CHEMBL3623003 | US10130617, Example 2)
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=1/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-/s2
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AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha receptor (unknown origin)


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153697
PNG
(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=1/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+/s2
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153658
PNG
(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=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50153662
PNG
(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=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084986
PNG
(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+
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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))
BDBM50153695
PNG
(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=1/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+/s2
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084970
PNG
(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+
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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))
BDBM50153692
PNG
(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=1/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-/s2
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084965
PNG
(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+
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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))
BDBM50153661
PNG
(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=1/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+/s2
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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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153693
PNG
(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=1/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-/s2
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n/an/a 1.70n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50153692
PNG
(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=1/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-/s2
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n/an/a 1.80n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420961
PNG
(CHEMBL2088096)
Show SMILES COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)[nH]n2)cc(OC)c1
Show InChI InChI=1S/C22H25N7O3/c1-14-8-19(32-29-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-17(30-2)12-18(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili...


J Med Chem 55: 5003-12 (2012)


Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420953
PNG
(CHEMBL2088260)
Show SMILES COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)on4)n3)[nH]n2)cc(OC)c1
Show InChI InChI=1S/C22H25N7O3/c1-14-8-17(29-32-14)13-24-22-23-7-6-20(26-22)25-21-11-16(27-28-21)5-4-15-9-18(30-2)12-19(10-15)31-3/h6-12H,4-5,13H2,1-3H3,(H3,23,24,25,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili...


J Med Chem 55: 5003-12 (2012)


Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125077
PNG
(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=1/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-/s2
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n/an/a 2.10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at ERalpha receptor in human MCF7 cells


J Med Chem 58: 8128-40 (2015)


BindingDB Entry DOI: 10.7270/Q2F76FCN
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084967
PNG
(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+
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n/an/a 2.20n/an/an/an/an/an/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))
BDBM50153660
PNG
(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=1/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-/s2
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n/an/a 2.20n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50420959
PNG
(CHEMBL2088095)
Show SMILES Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)n[nH]3)n2)on1
Show InChI InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27)
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n/an/a 2.51n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N terminal GST-tagged human FGFR1 (456 to 765) expressed in baculovirus infected Sf21 cells after 40 mins by caliper mobili...


J Med Chem 55: 5003-12 (2012)


Article DOI: 10.1021/jm3004043
BindingDB Entry DOI: 10.7270/Q25X2B62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50084974
PNG
(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+
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n/an/a 2.70n/an/an/an/an/an/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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12255
PNG
(AZD0530 | CHEMBL217092 | Compound 33 | N-(5-chloro...)
Show SMILES CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c5OCOc5ccc4Cl)ncnc3c2)CC1
Show InChI InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
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n/an/a 2.70n/an/an/an/an/an/a



AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50153697
PNG
(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=1/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+/s2
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n/an/a 2.80n/an/an/an/an/an/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)


BindingDB Entry DOI: 10.7270/Q2HD7XHZ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50084966
PNG
(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+
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n/an/a 3n/an/an/an/an/an/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
CDK2/CycE


(Homo sapiens (Human))
BDBM7667
PNG
(4-[(4-{6-bromoimidazo[1,2-a]pyridin-3-yl}pyrimidin...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2cnc3ccc(Br)cn23)cc1
Show InChI InChI=1S/C20H19BrN6O3S/c1-30-11-10-24-31(28,29)16-5-3-15(4-6-16)25-20-22-9-8-17(26-20)18-12-23-19-7-2-14(21)13-27(18)19/h2-9,12-13,24H,10-11H2,1H3,(H,22,25,26)
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n/an/a<3n/an/an/an/a7.022



AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM12241
PNG
(AZD0530 analogue 19 | N-(5-chloro-2H-1,3-benzodiox...)
Show SMILES Clc1ccc2OCOc2c1Nc1ncnc2cc(OCCOc3ccncc3)cc(OC3CCOCC3)c12
Show InChI InChI=1S/C27H25ClN4O6/c28-20-1-2-22-26(37-16-36-22)25(20)32-27-24-21(30-15-31-27)13-19(14-23(24)38-18-5-9-33-10-6-18)35-12-11-34-17-3-7-29-8-4-17/h1-4,7-8,13-15,18H,5-6,9-12,16H2,(H,30,31,32)
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AstraZeneca



Assay Description
This assay determines the ability of test compounds to inhibit Src kinase activity that catalyzes the transfer of the terminal phosphate to the immob...


J Med Chem 49: 6465-88 (2006)


Article DOI: 10.1021/jm060434q
BindingDB Entry DOI: 10.7270/Q2J67F5X
More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (Human))
BDBM7679
PNG
(Imidazo[1,2-b]pyridazine deriv. 4b | N-(2-methoxye...)
Show SMILES COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)-c2c(C)nc3cccnn23)cc1
Show InChI InChI=1S/C20H21N7O3S/c1-14-19(27-18(24-14)4-3-10-22-27)17-9-11-21-20(26-17)25-15-5-7-16(8-6-15)31(28,29)23-12-13-30-2/h3-11,23H,12-13H2,1-2H3,(H,21,25,26)
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AstraZeneca



Assay Description
The kinase activity was assayed using an in vitro scintillation proximity assay (SPA) for measuring incorporation of [gamma-33P] ATP into GST-Rb.


Bioorg Med Chem Lett 14: 2249-52 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.008
BindingDB Entry DOI: 10.7270/Q2XG9PCF
More data for this
Ligand-Target Pair
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