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Compile Data Set for Download or QSAR

Found 970 hits with Last Name = 'williams' and Initial = 'sp'   
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
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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0.251n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B


Bioorg Med Chem Lett 15: 3203-6 (2005)

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 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
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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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
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 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50264124
PNG
(3-(4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-ylox...)
Show SMILES CCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50264124
PNG
(3-(4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-ylox...)
Show SMILES CCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
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3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50264122
PNG
(3-(4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50264122
PNG
(3-(4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
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4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121622
PNG
(4-[2-(4-(4-Benzyl-piperazin-1-yl)-6-{[3-(4-chloro-...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C32H38ClN7O/c1-38(19-5-8-25-9-13-28(33)14-10-25)31-35-30(34-18-17-26-11-15-29(41)16-12-26)36-32(37-31)40-22-20-39(21-23-40)24-27-6-3-2-4-7-27/h2-4,6-7,9-16,41H,5,8,17-24H2,1H3,(H,34,35,36,37)
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8n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from binding domain of progesterone receptor


Bioorg Med Chem Lett 15: 3203-6 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121589
PNG
(4-(2-{4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(CCO)CC1
Show InChI InChI=1S/C27H36ClN7O2/c1-33(14-2-3-21-4-8-23(28)9-5-21)26-30-25(29-13-12-22-6-10-24(37)11-7-22)31-27(32-26)35-17-15-34(16-18-35)19-20-36/h4-11,36-37H,2-3,12-20H2,1H3,(H,29,30,31,32)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121626
PNG
(4-(2-{4-[3-(4-Chloro-phenyl)-propylsulfanyl]-6-pip...)
Show SMILES Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121590
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1nc(NCCc2ccc(O)cc2)nc(n1)N(C)CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C27H36ClN7O/c1-19-17-35(18-20(2)30-19)27-32-25(29-15-14-22-8-12-24(36)13-9-22)31-26(33-27)34(3)16-4-5-21-6-10-23(28)11-7-21/h6-13,19-20,30,36H,4-5,14-18H2,1-3H3,(H,29,31,32,33)/t19-,20+
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121602
PNG
(4-[2-(4-{[3-(4-Fluoro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(F)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H32FN7O/c1-32(16-2-3-19-4-8-21(26)9-5-19)24-29-23(28-13-12-20-6-10-22(34)11-7-20)30-25(31-24)33-17-14-27-15-18-33/h4-11,27,34H,2-3,12-18H2,1H3,(H,28,29,30,31)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121608
PNG
(4-[2-(4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H32ClN7O/c1-32(16-2-3-19-4-8-21(26)9-5-19)24-29-23(28-13-12-20-6-10-22(34)11-7-20)30-25(31-24)33-17-14-27-15-18-33/h4-11,27,34H,2-3,12-18H2,1H3,(H,28,29,30,31)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121598
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H34ClN7O/c1-32-16-18-34(19-17-32)26-30-24(28-14-13-21-7-11-23(35)12-8-21)29-25(31-26)33(2)15-3-4-20-5-9-22(27)10-6-20/h5-12,35H,3-4,13-19H2,1-2H3,(H,28,29,30,31)
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15n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50264121
PNG
(3-(4-(3-cyclopropyl-6-hydroxy-2-phenylnaphthalen-1...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(-c3ccccc3)c(cc3cc(O)ccc23)C2CC2)cc1
Show InChI InChI=1S/C28H22O4/c29-22-11-14-24-21(16-22)17-25(19-9-10-19)27(20-4-2-1-3-5-20)28(24)32-23-12-6-18(7-13-23)8-15-26(30)31/h1-8,11-17,19,29H,9-10H2,(H,30,31)/b15-8+
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121584
PNG
(4-[2-(4-{[3-(3,4-Difluoro-phenyl)-propyl]-methyl-a...)
Show SMILES CN(CCCc1ccc(F)c(F)c1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H31F2N7O/c1-33(14-2-3-19-6-9-21(26)22(27)17-19)24-30-23(29-11-10-18-4-7-20(35)8-5-18)31-25(32-24)34-15-12-28-13-16-34/h4-9,17,28,35H,2-3,10-16H2,1H3,(H,29,30,31,32)
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50474916
PNG
(CHEMBL364712)
Show SMILES C[C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13Cl3N2O2S/c1-10-9-21(24(22,23)13-5-3-12(17)4-6-13)20-16(10)11-2-7-14(18)15(19)8-11/h2-8,10H,9H2,1H3/t10-/m0/s1
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20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from binding domain of progesterone receptor


Bioorg Med Chem Lett 15: 3203-6 (2005)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50264123
PNG
(3-(4-(6-hydroxy-3-isobutyl-2-phenylnaphthalen-1-yl...)
Show SMILES CC(C)Cc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-19(2)16-23-17-22-18-24(30)11-14-26(22)29(28(23)21-6-4-3-5-7-21)33-25-12-8-20(9-13-25)10-15-27(31)32/h3-15,17-19,30H,16H2,1-2H3,(H,31,32)/b15-10+
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22n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
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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Article
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23n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Progesterone receptor


(Homo sapiens (Human))
BDBM50474916
PNG
(CHEMBL364712)
Show SMILES C[C@H]1CN(N=C1c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13Cl3N2O2S/c1-10-9-21(24(22,23)13-5-3-12(17)4-6-13)20-16(10)11-2-7-14(18)15(19)8-11/h2-8,10H,9H2,1H3/t10-/m0/s1
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B


Bioorg Med Chem Lett 15: 3203-6 (2005)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121604
PNG
(4-(2-{4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2csc(C)n2)CC1
Show InChI InChI=1S/C30H37ClN8OS/c1-22-33-26(21-41-22)20-38-16-18-39(19-17-38)30-35-28(32-14-13-24-7-11-27(40)12-8-24)34-29(36-30)37(2)15-3-4-23-5-9-25(31)10-6-23/h5-12,21,40H,3-4,13-20H2,1-2H3,(H,32,34,35,36)
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121601
PNG
(4-[2-(4-{[3-(2,4-Dichloro-phenyl)-propyl]-methyl-a...)
Show SMILES CN(CCCc1ccc(Cl)cc1Cl)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H31Cl2N7O/c1-33(14-2-3-19-6-7-20(26)17-22(19)27)24-30-23(29-11-10-18-4-8-21(35)9-5-18)31-25(32-24)34-15-12-28-13-16-34/h4-9,17,28,35H,2-3,10-16H2,1H3,(H,29,30,31,32)
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25n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50264123
PNG
(3-(4-(6-hydroxy-3-isobutyl-2-phenylnaphthalen-1-yl...)
Show SMILES CC(C)Cc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-19(2)16-23-17-22-18-24(30)11-14-26(22)29(28(23)21-6-4-3-5-7-21)33-25-12-8-20(9-13-25)10-15-27(31)32/h3-15,17-19,30H,16H2,1-2H3,(H,31,32)/b15-10+
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28n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121603
PNG
(4-(2-{4-[(3-Benzo[1,3]dioxol-5-yl-propyl)-methyl-a...)
Show SMILES CN(CCCc1ccc2OCOc2c1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O3/c1-32(14-2-3-20-6-9-22-23(17-20)36-18-35-22)25-29-24(28-11-10-19-4-7-21(34)8-5-19)30-26(31-25)33-15-12-27-13-16-33/h4-9,17,27,34H,2-3,10-16,18H2,1H3,(H,28,29,30,31)
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30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50264172
PNG
(3-(4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C33H34O4/c1-2-3-4-5-6-8-13-26-22-27-23-28(34)17-20-30(27)33(32(26)25-11-9-7-10-12-25)37-29-18-14-24(15-19-29)16-21-31(35)36/h7,9-12,14-23,34H,2-6,8,13H2,1H3,(H,35,36)/b21-16+
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30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121634
PNG
(4-[2-(4-(4-Allyl-piperazin-1-yl)-6-{[3-(4-chloro-p...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(CC=C)CC1
Show InChI InChI=1S/C28H36ClN7O/c1-3-16-35-18-20-36(21-19-35)28-32-26(30-15-14-23-8-12-25(37)13-9-23)31-27(33-28)34(2)17-4-5-22-6-10-24(29)11-7-22/h3,6-13,37H,1,4-5,14-21H2,2H3,(H,30,31,32,33)
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30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121600
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2cccnc2)CC1
Show InChI InChI=1S/C31H37ClN8O/c1-38(17-3-5-24-6-10-27(32)11-7-24)30-35-29(34-16-14-25-8-12-28(41)13-9-25)36-31(37-30)40-20-18-39(19-21-40)23-26-4-2-15-33-22-26/h2,4,6-13,15,22,41H,3,5,14,16-21,23H2,1H3,(H,34,35,36,37)
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35n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121625
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(CC1)C1CCCC1
Show InChI InChI=1S/C30H40ClN7O/c1-36(18-4-5-23-8-12-25(31)13-9-23)29-33-28(32-17-16-24-10-14-27(39)15-11-24)34-30(35-29)38-21-19-37(20-22-38)26-6-2-3-7-26/h8-15,26,39H,2-7,16-22H2,1H3,(H,32,33,34,35)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121587
PNG
(CHEMBL153395 | cis-4-(2-{4-[Methyl-(2-phenyl-cyclo...)
Show SMILES CN(C[C@@H]1C[C@@H]1c1ccccc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H33N7O/c1-32(18-21-17-23(21)20-5-3-2-4-6-20)25-29-24(28-12-11-19-7-9-22(34)10-8-19)30-26(31-25)33-15-13-27-14-16-33/h2-10,21,23,27,34H,11-18H2,1H3,(H,28,29,30,31)/t21-,23+/m0/s1
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121636
PNG
(1-(4-{4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CCC(=O)CCN1CCN(CC1)c1nc(NCCc2ccc(O)cc2)nc(n1)N(C)CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C30H40ClN7O2/c1-3-26(39)15-18-37-19-21-38(22-20-37)30-34-28(32-16-14-24-8-12-27(40)13-9-24)33-29(35-30)36(2)17-4-5-23-6-10-25(31)11-7-23/h6-13,40H,3-5,14-22H2,1-2H3,(H,32,33,34,35)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121633
PNG
(4-[2-(4-{[3-(2-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccccc1Cl)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H32ClN7O/c1-32(16-4-6-20-5-2-3-7-22(20)26)24-29-23(28-13-12-19-8-10-21(34)11-9-19)30-25(31-24)33-17-14-27-15-18-33/h2-3,5,7-11,27,34H,4,6,12-18H2,1H3,(H,28,29,30,31)
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50474917
PNG
(CHEMBL366252)
Show SMILES CC1CN(N=C1c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13Cl3N2O2S/c1-10-9-21(24(22,23)13-5-3-12(17)4-6-13)20-16(10)11-2-7-14(18)15(19)8-11/h2-8,10H,9H2,1H3
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from binding domain of progesterone receptor


Bioorg Med Chem Lett 15: 3203-6 (2005)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50474911
PNG
(CHEMBL192314)
Show SMILES CN(C)c1ccc(cc1)C1CN(N=C1c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H20Cl3N3O2S/c1-28(2)18-8-3-15(4-9-18)20-14-29(32(30,31)19-10-6-17(24)7-11-19)27-23(20)16-5-12-21(25)22(26)13-16/h3-13,20H,14H2,1-2H3
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from binding domain of progesterone receptor


Bioorg Med Chem Lett 15: 3203-6 (2005)

More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50474914
PNG
(CHEMBL190198)
Show SMILES CC1CC(=NN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C16H13Cl3N2O2S/c1-10-8-16(11-2-7-14(18)15(19)9-11)20-21(10)24(22,23)13-5-3-12(17)4-6-13/h2-7,9-10H,8H2,1H3
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40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from binding domain of progesterone receptor


Bioorg Med Chem Lett 15: 3203-6 (2005)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50264695
PNG
(3-(4-(3-butyl-2-(4-hydroxyphenyl)naphthalen-1-ylox...)
Show SMILES CCCCc1cc2ccccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccc(O)cc1
Show InChI InChI=1S/C29H26O4/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19,30H,2-3,6H2,1H3,(H,31,32)/b18-11+
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48n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121588
PNG
(4-{2-[4-(4-Methyl-piperazin-1-yl)-6-(3-phenyl-prop...)
Show SMILES CN1CCN(CC1)c1nc(NCCc2ccc(O)cc2)nc(SCCCc2ccccc2)n1
Show InChI InChI=1S/C25H32N6OS/c1-30-15-17-31(18-16-30)24-27-23(26-14-13-21-9-11-22(32)12-10-21)28-25(29-24)33-19-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,32H,5,8,13-19H2,1H3,(H,26,27,28,29)
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121593
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2ccccn2)CC1
Show InChI InChI=1S/C31H37ClN8O/c1-38(18-4-5-24-7-11-26(32)12-8-24)30-35-29(34-17-15-25-9-13-28(41)14-10-25)36-31(37-30)40-21-19-39(20-22-40)23-27-6-2-3-16-33-27/h2-3,6-14,16,41H,4-5,15,17-23H2,1H3,(H,34,35,36,37)
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50264695
PNG
(3-(4-(3-butyl-2-(4-hydroxyphenyl)naphthalen-1-ylox...)
Show SMILES CCCCc1cc2ccccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccc(O)cc1
Show InChI InChI=1S/C29H26O4/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19,30H,2-3,6H2,1H3,(H,31,32)/b18-11+
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52n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50264172
PNG
(3-(4-(6-hydroxy-3-octyl-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C33H34O4/c1-2-3-4-5-6-8-13-26-22-27-23-28(34)17-20-30(27)33(32(26)25-11-9-7-10-12-25)37-29-18-14-24(15-19-29)16-21-31(35)36/h7,9-12,14-23,34H,2-6,8,13H2,1H3,(H,35,36)/b21-16+
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55n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121596
PNG
(4-(2-{4-[3-(4-Chloro-phenyl)-propylamino]-6-pipera...)
Show SMILES Oc1ccc(CCNc2nc(NCCCc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C24H30ClN7O/c25-20-7-3-18(4-8-20)2-1-12-27-22-29-23(28-13-11-19-5-9-21(33)10-6-19)31-24(30-22)32-16-14-26-15-17-32/h3-10,26,33H,1-2,11-17H2,(H2,27,28,29,30,31)
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55n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50121590
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES C[C@H]1CN(C[C@@H](C)N1)c1nc(NCCc2ccc(O)cc2)nc(n1)N(C)CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C27H36ClN7O/c1-19-17-35(18-20(2)30-19)27-32-25(29-15-14-22-8-12-24(36)13-9-22)31-26(33-27)34(3)16-4-5-21-6-10-23(28)11-7-21/h6-13,19-20,30,36H,4-5,14-18H2,1-3H3,(H,29,31,32,33)/t19-,20+
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60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor alpha using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50264121
PNG
(3-(4-(3-cyclopropyl-6-hydroxy-2-phenylnaphthalen-1...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(-c3ccccc3)c(cc3cc(O)ccc23)C2CC2)cc1
Show InChI InChI=1S/C28H22O4/c29-22-11-14-24-21(16-22)17-25(19-9-10-19)27(20-4-2-1-3-5-20)28(24)32-23-12-6-18(7-13-23)8-15-26(30)31/h1-8,11-17,19,29H,9-10H2,(H,30,31)/b15-8+
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60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121594
PNG
(4-[2-(4-{Methyl-[3-(4-trifluoromethyl-phenyl)-prop...)
Show SMILES CN(CCCc1ccc(cc1)C(F)(F)F)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H32F3N7O/c1-35(16-2-3-19-4-8-21(9-5-19)26(27,28)29)24-32-23(31-13-12-20-6-10-22(37)11-7-20)33-25(34-24)36-17-14-30-15-18-36/h4-11,30,37H,2-3,12-18H2,1H3,(H,31,32,33,34)
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75n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121620
PNG
(4-[3-({4-[2-(4-Hydroxy-phenyl)-ethylamino]-6-piper...)
Show SMILES CN(CCCc1ccc(cc1)C#N)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H32N8O/c1-33(16-2-3-20-4-6-22(19-27)7-5-20)25-30-24(29-13-12-21-8-10-23(35)11-9-21)31-26(32-25)34-17-14-28-15-18-34/h4-11,28,35H,2-3,12-18H2,1H3,(H,29,30,31,32)
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90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121607
PNG
(4-(2-{4-[2-(4-Chloro-phenoxy)-ethylsulfanyl]-6-pip...)
Show SMILES Oc1ccc(CCNc2nc(SCCOc3ccc(Cl)cc3)nc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C23H27ClN6O2S/c24-18-3-7-20(8-4-18)32-15-16-33-23-28-21(26-10-9-17-1-5-19(31)6-2-17)27-22(29-23)30-13-11-25-12-14-30/h1-8,25,31H,9-16H2,(H,26,27,28,29)
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90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121624
PNG
(4-[2-(4-{[3-(4-Chloro-phenyl)-propyl]-ethyl-amino}...)
Show SMILES CCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H34ClN7O/c1-2-33(17-3-4-20-5-9-22(27)10-6-20)25-30-24(29-14-13-21-7-11-23(35)12-8-21)31-26(32-25)34-18-15-28-16-19-34/h5-12,28,35H,2-4,13-19H2,1H3,(H,29,30,31,32)
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50474919
PNG
(CHEMBL364924)
Show SMILES Clc1ccc(cc1)S(=O)(=O)N1CC(C(=N1)c1ccc(Cl)c(Cl)c1)c1ccccc1
Show InChI InChI=1S/C21H15Cl3N2O2S/c22-16-7-9-17(10-8-16)29(27,28)26-13-18(14-4-2-1-3-5-14)21(25-26)15-6-11-19(23)20(24)12-15/h1-12,18H,13H2
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of fluorescent ligand from binding domain of progesterone receptor


Bioorg Med Chem Lett 15: 3203-6 (2005)

More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50121613
PNG
(4-(2-{4-[Methyl-(3-p-tolyl-propyl)-amino]-6-pipera...)
Show SMILES CN(CCCc1ccc(C)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C26H35N7O/c1-20-5-7-21(8-6-20)4-3-17-32(2)25-29-24(28-14-13-22-9-11-23(34)12-10-22)30-26(31-25)33-18-15-27-16-19-33/h5-12,27,34H,3-4,13-19H2,1-2H3,(H,28,29,30,31)
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100n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand


J Med Chem 45: 5492-505 (2002)


Article DOI: 10.1021/jm020291h
BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
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