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Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'komm' and Initial = 'bs'   
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 0.470n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.720n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 0.720n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM129664
PNG
(US8815934, No. 114)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CC4CCC3C4)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H32N2O3/c1-20-28-17-26(34)10-13-29(28)32(30(20)23-5-8-25(33)9-6-23)19-21-3-11-27(12-4-21)35-15-14-31-18-22-2-7-24(31)16-22/h3-6,8-13,17,22,24,33-34H,2,7,14-16,18-19H2,1H3
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n/an/a 1n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50099587
PNG
(2-(4-Hydroxy-phenyl)-3-methyl-1-[4-(2-piperidin-1-...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 2n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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n/an/a 3n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50366659
PNG
(CHEMBL1627354)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Show InChI InChI=1S/C34H55NO3S/c1-4-5-21-35(3)32(38)14-12-10-8-6-7-9-11-13-22-39-30-24-25-23-26(36)15-16-27(25)28-19-20-34(2)29(33(28)30)17-18-31(34)37/h15-16,23,28-31,33,36-37H,4-14,17-22,24H2,1-3H3/t28-,29+,30-,31+,33-,34+/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50099585
PNG
(1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
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n/an/a 3.70n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro antagonist effect on estrogen receptor alpha transcriptional activation in MCF-7 cells against 10 pM 17-beta-estradiol


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM129649
PNG
(US8815934, No. 133)
Show SMILES Oc1ccc(cc1)-c1c(Cl)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C27H27ClN2O3/c28-26-24-17-22(32)9-12-25(24)30(27(26)20-5-7-21(31)8-6-20)18-19-3-10-23(11-4-19)33-16-15-29-13-1-2-14-29/h3-12,17,31-32H,1-2,13-16,18H2
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n/an/a 4n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 4n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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n/an/a 4n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against [3H]-17-beta-estradiol binding to human estrogen receptor 2


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129645
PNG
(US8815934, No. 129)
Show SMILES Cc1c(-c2ccc(O)c(F)c2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H31FN2O3/c1-20-25-18-23(33)8-11-27(25)32(29(20)22-7-12-28(34)26(30)17-22)19-21-5-9-24(10-6-21)35-16-15-31-13-3-2-4-14-31/h5-12,17-18,33-34H,2-4,13-16,19H2,1H3
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n/an/a 5.5n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
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 6n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(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 7n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50366659
PNG
(CHEMBL1627354)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Show InChI InChI=1S/C34H55NO3S/c1-4-5-21-35(3)32(38)14-12-10-8-6-7-9-11-13-22-39-30-24-25-23-26(36)15-16-27(25)28-19-20-34(2)29(33(28)30)17-18-31(34)37/h15-16,23,28-31,33,36-37H,4-14,17-22,24H2,1-3H3/t28-,29+,30-,31+,33-,34+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129644
PNG
(US8815934, No. 128)
Show SMILES Cc1c(-c2cccc(O)c2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H34N2O3/c1-22-28-20-26(34)11-14-29(28)32(30(22)24-7-6-8-25(33)19-24)21-23-9-12-27(13-10-23)35-18-17-31-15-4-2-3-5-16-31/h6-14,19-20,33-34H,2-5,15-18,21H2,1H3
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n/an/a 9n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50366659
PNG
(CHEMBL1627354)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Show InChI InChI=1S/C34H55NO3S/c1-4-5-21-35(3)32(38)14-12-10-8-6-7-9-11-13-22-39-30-24-25-23-26(36)15-16-27(25)28-19-20-34(2)29(33(28)30)17-18-31(34)37/h15-16,23,28-31,33,36-37H,4-14,17-22,24H2,1-3H3/t28-,29+,30-,31+,33-,34+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129654
PNG
(US8815934, No. 138)
Show SMILES Oc1ccc(cc1)-c1c(C#N)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C29H29N3O3/c30-19-27-26-18-24(34)10-13-28(26)32(29(27)22-6-8-23(33)9-7-22)20-21-4-11-25(12-5-21)35-17-16-31-14-2-1-3-15-31/h4-13,18,33-34H,1-3,14-17,20H2
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n/an/a 11n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129646
PNG
(US8815934, No. 130)
Show SMILES Cc1c(-c2ccc(O)c(F)c2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H33FN2O3/c1-21-26-19-24(34)9-12-28(26)33(30(21)23-8-13-29(35)27(31)18-23)20-22-6-10-25(11-7-22)36-17-16-32-14-4-2-3-5-15-32/h6-13,18-19,34-35H,2-5,14-17,20H2,1H3
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n/an/a 13n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129652
PNG
(US8815934, No. 136)
Show SMILES Cc1cc(O)ccc1-c1c(Cl)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1 |(-.32,-3.97,;-1.09,-2.64,;-2.63,-2.64,;-3.4,-1.3,;-4.94,-1.3,;-2.63,.03,;-1.09,.03,;-.32,-1.3,;1.22,-1.3,;2.13,-.06,;1.65,1.41,;3.59,-.53,;4.92,.24,;6.26,-.53,;7.59,.24,;6.26,-2.07,;4.92,-2.84,;3.59,-2.07,;2.13,-2.55,;1.65,-4.01,;2.68,-5.16,;4.19,-4.84,;5.22,-5.98,;4.74,-7.45,;5.77,-8.59,;5.3,-10.06,;6.33,-11.2,;5.85,-12.66,;4.34,-12.98,;3.87,-14.45,;4.9,-15.59,;6.4,-15.27,;6.88,-13.81,;3.23,-7.77,;2.2,-6.62,)|
Show InChI InChI=1S/C29H31ClN2O3/c1-20-17-22(33)7-11-25(20)29-28(30)26-18-23(34)8-12-27(26)32(29)19-21-5-9-24(10-6-21)35-16-15-31-13-3-2-4-14-31/h5-12,17-18,33-34H,2-4,13-16,19H2,1H3
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n/an/a 13n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50099587
PNG
(2-(4-Hydroxy-phenyl)-3-methyl-1-[4-(2-piperidin-1-...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
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n/an/a 14n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129643
PNG
(US8815934, No. 127)
Show SMILES Cc1c(-c2cccc(O)c2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H32N2O3/c1-21-27-19-25(33)10-13-28(27)31(29(21)23-6-5-7-24(32)18-23)20-22-8-11-26(12-9-22)34-17-16-30-14-3-2-4-15-30/h5-13,18-19,32-33H,2-4,14-17,20H2,1H3
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n/an/a 19n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129631
PNG
(US8815934, No. 108)
Show SMILES CC1CCCCN1CCOc1ccc(Cn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C30H34N2O3/c1-21-5-3-4-16-31(21)17-18-35-27-13-6-23(7-14-27)20-32-29-15-12-26(34)19-28(29)22(2)30(32)24-8-10-25(33)11-9-24/h6-15,19,21,33-34H,3-5,16-18,20H2,1-2H3
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n/an/a 20n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50366658
PNG
(CHEMBL1628170)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](Cc1cc(O)ccc31)Sc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H30O4S/c1-27-13-12-21-20-8-5-18(28)14-17(20)15-23(26(21)22(27)9-10-24(27)29)32-19-6-2-16(3-7-19)4-11-25(30)31/h2-8,11,14,21-24,26,28-29H,9-10,12-13,15H2,1H3,(H,30,31)/b11-4+/t21-,22+,23-,24+,26-,27+/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129655
PNG
(US8815934, No. 139)
Show SMILES Oc1ccc(cc1)-c1c(C#N)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCCC2)cc1
Show InChI InChI=1S/C30H31N3O3/c31-20-28-27-19-25(35)11-14-29(27)33(30(28)23-7-9-24(34)10-8-23)21-22-5-12-26(13-6-22)36-18-17-32-15-3-1-2-4-16-32/h5-14,19,34-35H,1-4,15-18,21H2
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n/an/a 23n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50099585
PNG
(1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
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n/an/a 23n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM129650
PNG
(US8815934, No. 134)
Show SMILES Oc1ccc(cc1)-c1c(Cl)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H29ClN2O3/c29-27-25-18-23(33)10-13-26(25)31(28(27)21-6-8-22(32)9-7-21)19-20-4-11-24(12-5-20)34-17-16-30-14-2-1-3-15-30/h4-13,18,32-33H,1-3,14-17,19H2
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n/an/a 24n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50099586
PNG
(2-(4-Hydroxy-phenyl)-3-methyl-1-(6-pyrrolidin-1-yl...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2ccc(O)cc12
Show InChI InChI=1S/C25H32N2O2/c1-19-23-18-22(29)12-13-24(23)27(25(19)20-8-10-21(28)11-9-20)17-5-3-2-4-14-26-15-6-7-16-26/h8-13,18,28-29H,2-7,14-17H2,1H3
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [3H]-17-beta-estradiol binding to human estrogen receptor alpha


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129630
PNG
(US8815934, No. 105)
Show SMILES CCCCN(C)CCOc1ccc(Cn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C29H34N2O3/c1-4-5-16-30(3)17-18-34-26-13-6-22(7-14-26)20-31-28-15-12-25(33)19-27(28)21(2)29(31)23-8-10-24(32)11-9-23/h6-15,19,32-33H,4-5,16-18,20H2,1-3H3
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Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129651
PNG
(US8815934, No. 135)
Show SMILES Oc1ccc(cc1)-c1c(Cl)c2cc(O)ccc2n1Cc1ccc(OCCN2CCCCCC2)cc1
Show InChI InChI=1S/C29H31ClN2O3/c30-28-26-19-24(34)11-14-27(26)32(29(28)22-7-9-23(33)10-8-22)20-21-5-12-25(13-6-21)35-18-17-31-15-3-1-2-4-16-31/h5-14,19,33-34H,1-4,15-18,20H2
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Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129618
PNG
(US8815934, No. 87)
Show SMILES Cc1c(-c2ccccc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H32N2O2/c1-22-27-20-25(32)12-15-28(27)31(29(22)24-8-4-2-5-9-24)21-23-10-13-26(14-11-23)33-19-18-30-16-6-3-7-17-30/h2,4-5,8-15,20,32H,3,6-7,16-19,21H2,1H3
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Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129626
PNG
(US8815934, No. 99)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C31H36N2O3/c1-23-29-21-27(35)13-16-30(29)33(31(23)25-9-11-26(34)12-10-25)22-24-7-14-28(15-8-24)36-20-19-32-17-5-3-2-4-6-18-32/h7-16,21,34-35H,2-6,17-20,22H2,1H3
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Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50366663
PNG
(CHEMBL1627351)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1[C@H](O)c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Show InChI InChI=1S/C34H55NO4S/c1-4-5-21-35(3)30(38)14-12-10-8-6-7-9-11-13-22-40-33-31-26(19-20-34(2)28(31)17-18-29(34)37)25-16-15-24(36)23-27(25)32(33)39/h15-16,23,26,28-29,31-33,36-37,39H,4-14,17-22H2,1-3H3/t26-,28+,29+,31-,32-,33+,34+/m1/s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50366663
PNG
(CHEMBL1627351)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1[C@H](O)c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
Show InChI InChI=1S/C34H55NO4S/c1-4-5-21-35(3)30(38)14-12-10-8-6-7-9-11-13-22-40-33-31-26(19-20-34(2)28(31)17-18-29(34)37)25-16-15-24(36)23-27(25)32(33)39/h15-16,23,26,28-29,31-33,36-37,39H,4-14,17-22H2,1-3H3/t26-,28+,29+,31-,32-,33+,34+/m1/s1
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Wyeth-Ayerst Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50366660
PNG
(CHEMBL1628199)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2c2ccc(O)cc2C1=O
Show InChI InChI=1S/C34H53NO4S/c1-4-5-21-35(3)30(38)14-12-10-8-6-7-9-11-13-22-40-33-31-26(19-20-34(2)28(31)17-18-29(34)37)25-16-15-24(36)23-27(25)32(33)39/h15-16,23,26,28-29,31,33,36-37H,4-14,17-22H2,1-3H3/t26-,28+,29+,31-,33+,34+/m1/s1
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n/an/a 33n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129633
PNG
(US8815934, No. 110)
Show SMILES CC1CCN(CCOc2ccc(Cn3c(c(C)c4cc(O)ccc34)-c3ccc(O)cc3)cc2)CC1
Show InChI InChI=1S/C30H34N2O3/c1-21-13-15-31(16-14-21)17-18-35-27-10-3-23(4-11-27)20-32-29-12-9-26(34)19-28(29)22(2)30(32)24-5-7-25(33)8-6-24/h3-12,19,21,33-34H,13-18,20H2,1-2H3
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n/an/a 37n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50366660
PNG
(CHEMBL1628199)
Show SMILES CCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2c2ccc(O)cc2C1=O
Show InChI InChI=1S/C34H53NO4S/c1-4-5-21-35(3)30(38)14-12-10-8-6-7-9-11-13-22-40-33-31-26(19-20-34(2)28(31)17-18-29(34)37)25-16-15-24(36)23-27(25)32(33)39/h15-16,23,26,28-29,31,33,36-37H,4-14,17-22H2,1-3H3/t26-,28+,29+,31-,33+,34+/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50041611
PNG
((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-
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n/an/a 39n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL




Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM129637
PNG
(US8815934, No. 116)
Show SMILES Cc1c(-c2ccc(F)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H31FN2O2/c1-21-27-19-25(33)11-14-28(27)32(29(21)23-7-9-24(30)10-8-23)20-22-5-12-26(13-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,19,33H,2-4,15-18,20H2,1H3
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n/an/a 40n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50099587
PNG
(2-(4-Hydroxy-phenyl)-3-methyl-1-[4-(2-piperidin-1-...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against [3H]-17-beta-estradiol binding to human estrogen receptor 2


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129661
PNG
(US8815934, No. 101)
Show SMILES CCN(CC)CCOc1ccc(Cn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C28H32N2O3/c1-4-29(5-2)16-17-33-25-13-6-21(7-14-25)19-30-27-15-12-24(32)18-26(27)20(3)28(30)22-8-10-23(31)11-9-22/h6-15,18,31-32H,4-5,16-17,19H2,1-3H3
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Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 43n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against [3H]-17-beta-estradiol binding to human estrogen receptor 2


J Med Chem 44: 1654-7 (2001)


BindingDB Entry DOI: 10.7270/Q2F47NDX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 43n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor beta


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50366658
PNG
(CHEMBL1628170)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](Cc1cc(O)ccc31)Sc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H30O4S/c1-27-13-12-21-20-8-5-18(28)14-17(20)15-23(26(21)22(27)9-10-24(27)29)32-19-6-2-16(3-7-19)4-11-25(30)31/h2-8,11,14,21-24,26,28-29H,9-10,12-13,15H2,1H3,(H,30,31)/b11-4+/t21-,22+,23-,24+,26-,27+/m1/s1
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n/an/a 46n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Displacement of [3H]17-beta-estradiol from human Estrogen receptor alpha


Bioorg Med Chem Lett 10: 147-51 (2000)


BindingDB Entry DOI: 10.7270/Q2JH3MQR
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM129635
PNG
(US8815934, No. 113)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCC(O)CC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C29H32N2O4/c1-20-27-18-25(34)8-11-28(27)31(29(20)22-4-6-23(32)7-5-22)19-21-2-9-26(10-3-21)35-17-16-30-14-12-24(33)13-15-30/h2-11,18,24,32-34H,12-17,19H2,1H3
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n/an/a 47n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50099585
PNG
(1-(4-(2-(azepan-1-yl)ethoxy)benzyl)-2-(4-hydroxyph...)
Show SMILES Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3
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n/an/a 50n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM129648
PNG
(US8815934, No. 132)
Show SMILES Cc1c(-c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12
Show InChI InChI=1S/C30H31F3N2O3/c1-21-27-19-24(36)9-14-28(27)35(29(21)23-7-12-26(13-8-23)38-30(31,32)33)20-22-5-10-25(11-6-22)37-18-17-34-15-3-2-4-16-34/h5-14,19,36H,2-4,15-18,20H2,1H3
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n/an/a 50n/an/an/an/an/a4



Wyeth LLC

US Patent


Assay Description
The competition assay was performed in a 96-well plate (polystyrene*) which binds <2.0% of the total input [3H]-17beta-estradiol and each data point ...


US Patent US8815934 (2014)


BindingDB Entry DOI: 10.7270/Q2PZ57H0
More data for this
Ligand-Target Pair
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