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Compile Data Set for Download or QSAR

Found 8106 hits from Emory University Molecular Libraries Screening Center   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM49149
PNG
(4-(2-hydroxyethyl)-7-methyl-8a-oxidanyl-2,3-dihydr...)
Show SMILES CC1=CC2(O)OCCN(CCO)C2=CC1=O
Show InChI InChI=1S/C11H15NO4/c1-8-7-11(15)10(6-9(8)14)12(2-4-13)3-5-16-11/h6-7,13,15H,2-5H2,1H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM38238
PNG
(4-[[2-[(4-keto-6-methyl-1H-pyrimidin-2-yl)thio]ace...)
Show SMILES CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(=O)[nH]2)cc1
Show InChI InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48474
PNG
(4-methoxy-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazo...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc-2c(Cc3cc(OC)ccc-23)s1
Show InChI InChI=1S/C19H16N2O3S/c1-23-13-5-3-11(4-6-13)18(22)21-19-20-17-15-8-7-14(24-2)9-12(15)10-16(17)25-19/h3-9H,10H2,1-2H3,(H,20,21,22)
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40185
PNG
((4Z)-4-[(5-bromanylfuran-2-yl)methylidene]-2-methy...)
Show SMILES CSC1=N\C(=C/c2ccc(Br)o2)C(=O)S1
Show InChI InChI=1S/C9H6BrNO2S2/c1-14-9-11-6(8(12)15-9)4-5-2-3-7(10)13-5/h2-4H,1H3/b6-4-
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM31716
PNG
(4-methylbenzoic acid (4-salicyloylazoanilino) este...)
Show SMILES Cc1ccc(cc1)C(=O)ONc1ccc(cc1)\N=N\C(=O)c1ccccc1O
Show InChI InChI=1S/C21H17N3O4/c1-14-6-8-15(9-7-14)21(27)28-24-17-12-10-16(11-13-17)22-23-20(26)18-4-2-3-5-19(18)25/h2-13,24-25H,1H3/b23-22+
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40189
PNG
(MLS000520023 | N-(4-ethylphenyl)-5,6-dihydro-4H-cy...)
Show SMILES CCc1ccc(NC(=O)c2noc3CCCc23)cc1
Show InChI InChI=1S/C15H16N2O2/c1-2-10-6-8-11(9-7-10)16-15(18)14-12-4-3-5-13(12)19-17-14/h6-9H,2-5H2,1H3,(H,16,18)
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40671
PNG
(3,4-dihydro-1H-isoquinolin-2-yl-[5-(tosylmethyl)-2...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Cc1ccc(o1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C22H21NO4S/c1-16-6-9-20(10-7-16)28(25,26)15-19-8-11-21(27-19)22(24)23-13-12-17-4-2-3-5-18(17)14-23/h2-11H,12-15H2,1H3
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48475
PNG
(3-(2-nitrophenoxy)-2-thenoic acid | 3-(2-nitrophen...)
Show SMILES OC(=O)c1sccc1Oc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C11H7NO5S/c13-11(14)10-9(5-6-18-10)17-8-4-2-1-3-7(8)12(15)16/h1-6H,(H,13,14)
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40673
PNG
(MLS000520024 | N-(4-methoxyphenyl)-5,6-dihydro-4H-...)
Show SMILES COc1ccc(NC(=O)c2noc3CCCc23)cc1
Show InChI InChI=1S/C14H14N2O3/c1-18-10-7-5-9(6-8-10)15-14(17)13-11-3-2-4-12(11)19-16-13/h5-8H,2-4H2,1H3,(H,15,17)
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40211
PNG
(5-(tosylmethyl)-2-furoic acid | 5-[(4-methylphenyl...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Cc1ccc(o1)C(O)=O
Show InChI InChI=1S/C13H12O5S/c1-9-2-5-11(6-3-9)19(16,17)8-10-4-7-12(18-10)13(14)15/h2-7H,8H2,1H3,(H,14,15)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM33087
PNG
(2,3-bis(2-furanyl)-N-(phenylmethyl)-6-quinoxalinec...)
Show SMILES O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(nc2c1)-c1ccco1
Show InChI InChI=1S/C24H17N3O3/c28-24(25-15-16-6-2-1-3-7-16)17-10-11-18-19(14-17)27-23(21-9-5-13-30-21)22(26-18)20-8-4-12-29-20/h1-14H,15H2,(H,25,28)
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Emory University Molecular Libraries Screening Center

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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM49151
PNG
(2-(3-Furan-2-ylmethyl-2,4-dioxo-3,4,6,7,8,9-hexahy...)
Show SMILES NC(=O)Cn1c2sc3CCCCCc3c2c(=O)n(Cc2ccco2)c1=O
Show InChI InChI=1S/C18H19N3O4S/c19-14(22)10-21-17-15(12-6-2-1-3-7-13(12)26-17)16(23)20(18(21)24)9-11-5-4-8-25-11/h4-5,8H,1-3,6-7,9-10H2,(H2,19,22)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48504
PNG
(2-[4-[2-amino-3-(1H-benzimidazol-2-yl)-4-keto-2-py...)
Show SMILES Nc1c(c(O)cn1-c1ccc(CC(O)=O)cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C19H16N4O3/c20-18-17(19-21-13-3-1-2-4-14(13)22-19)15(24)10-23(18)12-7-5-11(6-8-12)9-16(25)26/h1-8,10,24H,9,20H2,(H,21,22)(H,25,26)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48509
PNG
(2-amino-3,5-dichloro-benzoic acid [2-(cyclopropyla...)
Show SMILES Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1
Show InChI InChI=1S/C12H12Cl2N2O3/c13-6-3-8(11(15)9(14)4-6)12(18)19-5-10(17)16-7-1-2-7/h3-4,7H,1-2,5,15H2,(H,16,17)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM39937
PNG
(2-[2-(5-bromanylfuran-2-yl)-3H-benzimidazol-5-yl]i...)
Show SMILES Brc1ccc(o1)-c1nc2ccc(cc2[nH]1)N1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C19H10BrN3O3/c20-16-8-7-15(26-16)17-21-13-6-5-10(9-14(13)22-17)23-18(24)11-3-1-2-4-12(11)19(23)25/h1-9H,(H,21,22)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40048
PNG
(6-bromanyl-2-(furan-2-yl)quinoline-4-carboxylic ac...)
Show SMILES OC(=O)c1cc(nc2ccc(Br)cc12)-c1ccco1
Show InChI InChI=1S/C14H8BrNO3/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48459
PNG
(MLS000528223 | N-(3,4-Dimethyl-phenyl)-2-(4-tetraz...)
Show SMILES Cc1ccc(NC(=O)COc2ccc(cc2)-n2cnnn2)cc1C
Show InChI InChI=1S/C17H17N5O2/c1-12-3-4-14(9-13(12)2)19-17(23)10-24-16-7-5-15(6-8-16)22-11-18-20-21-22/h3-9,11H,10H2,1-2H3,(H,19,23)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40235
PNG
(2-(4-Bromo-phenyl)-1,2,3,5,6,7-hexahydro-cyclopent...)
Show SMILES Brc1ccc(cc1)C1Nc2sc3CCCc3c2C(=O)N1
Show InChI InChI=1S/C15H13BrN2OS/c16-9-6-4-8(5-7-9)13-17-14(19)12-10-2-1-3-11(10)20-15(12)18-13/h4-7,13,18H,1-3H2,(H,17,19)
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Assay Description
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40034
PNG
(MLS000093573 | N-(3-keto-4-methyl-1,4-benzothiazin...)
Show SMILES CN1C(=O)CSc2ccc(NC(=O)N3CCC(CC3)N3CCCCC3)cc12
Show InChI InChI=1S/C20H28N4O2S/c1-22-17-13-15(5-6-18(17)27-14-19(22)25)21-20(26)24-11-7-16(8-12-24)23-9-3-2-4-10-23/h5-6,13,16H,2-4,7-12,14H2,1H3,(H,21,26)
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Assay Description
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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40941
PNG
((4-Morpholin-4-yl-phenyl)-(6-o-tolyl-pyridazin-3-y...)
Show SMILES Cc1ccccc1-c1ccc(Nc2ccc(cc2)N2CCOCC2)nn1
Show InChI InChI=1S/C21H22N4O/c1-16-4-2-3-5-19(16)20-10-11-21(24-23-20)22-17-6-8-18(9-7-17)25-12-14-26-15-13-25/h2-11H,12-15H2,1H3,(H,22,24)
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48306
PNG
((6Z)-6-[3-(2-morpholin-4-ylethylsulfanyl)-4-(pheny...)
Show SMILES Oc1ccccc1-c1nnc(SCCN2CCOCC2)n1Cc1ccccc1
Show InChI InChI=1S/C21H24N4O2S/c26-19-9-5-4-8-18(19)20-22-23-21(25(20)16-17-6-2-1-3-7-17)28-15-12-24-10-13-27-14-11-24/h1-9,26H,10-16H2
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Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40581
PNG
((phenylmethyl) 4-[2-(diethylamino)ethyl]-3,5-dimet...)
Show SMILES CCN(CC)CCc1c(C)[nH]c(C(=O)OCc2ccccc2)c1C
Show InChI InChI=1S/C20H28N2O2/c1-5-22(6-2)13-12-18-15(3)19(21-16(18)4)20(23)24-14-17-10-8-7-9-11-17/h7-11,21H,5-6,12-14H2,1-4H3
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Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM39914
PNG
(2-(4-chloro-2-methyl-phenoxy)acetic acid [2-(dimet...)
Show SMILES CC(OC(=O)COc1ccc(Cl)cc1C)C(=O)N(C)C
Show InChI InChI=1S/C14H18ClNO4/c1-9-7-11(15)5-6-12(9)19-8-13(17)20-10(2)14(18)16(3)4/h5-7,10H,8H2,1-4H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40593
PNG
((4-acetamidophenyl) 2-(2,4-dioxo-1,3-thiazolidin-5...)
Show SMILES CC(=O)Nc1ccc(OC(=O)CC2SC(=O)NC2=O)cc1
Show InChI InChI=1S/C13H12N2O5S/c1-7(16)14-8-2-4-9(5-3-8)20-11(17)6-10-12(18)15-13(19)21-10/h2-5,10H,6H2,1H3,(H,14,16)(H,15,18,19)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM35497
PNG
(2-[[5,6-bis(2-furanyl)-1,2,4-triazin-3-yl]thio]-N-...)
Show SMILES O=C(CSc1nnc(-c2ccco2)c(n1)-c1ccco1)Nc1ccccc1
Show InChI InChI=1S/C19H14N4O3S/c24-16(20-13-6-2-1-3-7-13)12-27-19-21-17(14-8-4-10-25-14)18(22-23-19)15-9-5-11-26-15/h1-11H,12H2,(H,20,24)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48350
PNG
(4-(2-furanyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimi...)
Show SMILES CCOC(=O)C1C(NC(=O)N=C1C)c1ccco1
Show InChI InChI=1S/C12H14N2O4/c1-3-17-11(15)9-7(2)13-12(16)14-10(9)8-5-4-6-18-8/h4-6,9-10H,3H2,1-2H3,(H,14,16)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48360
PNG
(1,3-benzodioxol-5-yl 5,6-dihydro-4H-cyclopenta[b]t...)
Show SMILES O=C(Oc1ccc2OCOc2c1)c1cc2CCCc2s1
Show InChI InChI=1S/C15H12O4S/c16-15(14-6-9-2-1-3-13(9)20-14)19-10-4-5-11-12(7-10)18-8-17-11/h4-7H,1-3,8H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM45345
PNG
(2,3-bis(2-furanyl)quinoxaline | 2,3-bis(2-furyl)qu...)
Show SMILES c1coc(c1)-c1nc2ccccc2nc1-c1ccco1
Show InChI InChI=1S/C16H10N2O2/c1-2-6-12-11(5-1)17-15(13-7-3-9-19-13)16(18-12)14-8-4-10-20-14/h1-10H
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48364
PNG
(3-acetamido-1-adamantanecarboxylic acid [2-[(3,5-d...)
Show SMILES CC(=O)NC12CC3CC(C1)CC(C3)(C2)C(=O)OCC(=O)Nc1ncc(Cl)c(C)c1Cl
Show InChI InChI=1S/C21H25Cl2N3O4/c1-11-15(22)8-24-18(17(11)23)25-16(28)9-30-19(29)20-4-13-3-14(5-20)7-21(6-13,10-20)26-12(2)27/h8,13-14H,3-7,9-10H2,1-2H3,(H,26,27)(H,24,25,28)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40615
PNG
(2,3-dihydroindol-1-yl(2-pyrazinyl)methanone | 2,3-...)
Show SMILES O=C(N1CCc2ccccc12)c1cnccn1
Show InChI InChI=1S/C13H11N3O/c17-13(11-9-14-6-7-15-11)16-8-5-10-3-1-2-4-12(10)16/h1-4,6-7,9H,5,8H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM49128
PNG
(4-[2-(2-chloranyl-4-morpholin-4-ylsulfonyl-phenoxy...)
Show SMILES CC1(C)N(C(=O)COc2ccc(cc2Cl)S(=O)(=O)N2CCOCC2)c2ccccc2NC1=O
Show InChI InChI=1S/C22H24ClN3O6S/c1-22(2)21(28)24-17-5-3-4-6-18(17)26(22)20(27)14-32-19-8-7-15(13-16(19)23)33(29,30)25-9-11-31-12-10-25/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM35377
PNG
(MLS000081820 | N-[4-(4-methylphenyl)-1,3-thiazol-2...)
Show SMILES Cc1ccc(cc1)-c1csc(NC(=O)c2ccno2)n1
Show InChI InChI=1S/C14H11N3O2S/c1-9-2-4-10(5-3-9)11-8-20-14(16-11)17-13(18)12-6-7-15-19-12/h2-8H,1H3,(H,16,17,18)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40627
PNG
((E)-3-amino-2-[1-oxo-2-[[5-(propan-2-ylamino)-1,3,...)
Show SMILES CC(C)Nc1nnc(SCC(=O)C(C#N)C(C)=N)s1
Show InChI InChI=1S/C11H15N5OS2/c1-6(2)14-10-15-16-11(19-10)18-5-9(17)8(4-12)7(3)13/h6,8,13H,5H2,1-3H3,(H,14,15)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48375
PNG
(MLS000096473 | N-(3-cyano-2-thienyl)-2-(quinazolin...)
Show SMILES O=C(CSc1ncnc2ccccc12)Nc1sccc1C#N
Show InChI InChI=1S/C15H10N4OS2/c16-7-10-5-6-21-14(10)19-13(20)8-22-15-11-3-1-2-4-12(11)17-9-18-15/h1-6,9H,8H2,(H,19,20)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48378
PNG
(2-(3,4-dimethoxyphenyl)-1,1-bis(oxidanylidene)-3,5...)
Show SMILES COc1ccc(cc1OC)C1CC(=O)Nc2ccccc2S1(=O)=O
Show InChI InChI=1S/C17H17NO5S/c1-22-13-8-7-11(9-14(13)23-2)16-10-17(19)18-12-5-3-4-6-15(12)24(16,20)21/h3-9,16H,10H2,1-2H3,(H,18,19)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40629
PNG
(3-[2-(hydroximinomethyl)pyrrol-1-yl]benzoic acid |...)
Show SMILES OC(=O)c1cccc(c1)-n1cccc1CN=O
Show InChI InChI=1S/C12H10N2O3/c15-12(16)9-3-1-4-10(7-9)14-6-2-5-11(14)8-13-17/h1-7H,8H2,(H,15,16)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM30862
PNG
(1-allyl-2,5-diketo-dipyrido[1,2-d:3',4'-f]pyrimidi...)
Show SMILES C=CCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=O
Show InChI InChI=1S/C15H10N4O2/c1-2-6-19-13-11(8-10(9-16)14(19)20)15(21)18-7-4-3-5-12(18)17-13/h2-5,7-8H,1,6H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM40632
PNG
((3R,4S,5S)-2-(6,8-dimethyl-1-pyrrolo[2,3-g]quinoli...)
Show SMILES Cc1cc(C)c2cc3n(ccc3cc2n1)C1OC[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C18H20N2O4/c1-9-5-10(2)19-13-6-11-3-4-20(14(11)7-12(9)13)18-17(23)16(22)15(21)8-24-18/h3-7,15-18,21-23H,8H2,1-2H3/t15-,16-,17+,18?/m0/s1
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM34184
PNG
(MLS000052391 | N-[1-(1-adamantyl)-1H-pyrazol-4-yl]...)
Show SMILES FC(F)(F)c1cc(nc2c(cnn12)C(=O)Nc1cnn(c1)C12CC3CC(CC(C3)C1)C2)-c1ccco1
Show InChI InChI=1S/C25H23F3N6O2/c26-25(27,28)21-7-19(20-2-1-3-36-20)32-22-18(12-30-34(21)22)23(35)31-17-11-29-33(13-17)24-8-14-4-15(9-24)6-16(5-14)10-24/h1-3,7,11-16H,4-6,8-10H2,(H,31,35)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM42024
PNG
(MLS000066325 | N-(3-cyano-5,6-dihydro-4H-cyclopent...)
Show SMILES Cc1cc(no1)C(=O)Nc1sc2CCCc2c1C#N
Show InChI InChI=1S/C13H11N3O2S/c1-7-5-10(16-18-7)12(17)15-13-9(6-14)8-3-2-4-11(8)19-13/h5H,2-4H2,1H3,(H,15,17)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM26608
PNG
(3-(3,4-dimethylphenoxymethyl)furan-2-carboxylic ac...)
Show SMILES Cc1ccc(OCc2ccoc2C(O)=O)cc1C
Show InChI InChI=1S/C14H14O4/c1-9-3-4-12(7-10(9)2)18-8-11-5-6-17-13(11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM49142
PNG
(MLS000052773 | N-(1,3-benzodioxol-5-yl)-6-bromanyl...)
Show SMILES Brc1cnc2cc(nn2c1)C(=O)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C14H9BrN4O3/c15-8-5-16-13-4-10(18-19(13)6-8)14(20)17-9-1-2-11-12(3-9)22-7-21-11/h1-6H,7H2,(H,17,20)
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48413
PNG
(1-[5-(tosylmethyl)-2-furoyl]nipecotic acid ethyl e...)
Show SMILES CCOC(=O)C1CCCN(C1)C(=O)c1ccc(CS(=O)(=O)c2ccc(C)cc2)o1
Show InChI InChI=1S/C21H25NO6S/c1-3-27-21(24)16-5-4-12-22(13-16)20(23)19-11-8-17(28-19)14-29(25,26)18-9-6-15(2)7-10-18/h6-11,16H,3-5,12-14H2,1-2H3
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM34511
PNG
(6-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(phenoxymet...)
Show SMILES C(Oc1ccccc1)c1nnc2sc(nn12)C1COc2ccccc2O1
Show InChI InChI=1S/C18H14N4O3S/c1-2-6-12(7-3-1)23-11-16-19-20-18-22(16)21-17(26-18)15-10-24-13-8-4-5-9-14(13)25-15/h1-9,15H,10-11H2
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Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48421
PNG
(MLS000103811 | N-[3-(methylcarbamoyl)-5,6-dihydro-...)
Show SMILES CNC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2CCCc12
Show InChI InChI=1S/C17H15N3O2S2/c1-18-14(21)13-9-5-4-8-11(9)23-16(13)20-15(22)17-19-10-6-2-3-7-12(10)24-17/h2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,20,22)
UniProtKB/SwissProt

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n/an/a 23n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM48470
PNG
(2-[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]b...)
Show SMILES CCC(Sc1ncnc2sc(C)c(C)c12)C(=O)OC
Show InChI InChI=1S/C13H16N2O2S2/c1-5-9(13(16)17-4)19-12-10-7(2)8(3)18-11(10)14-6-15-12/h6,9H,5H2,1-4H3
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n/an/a 23n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM39991
PNG
(3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic...)
Show SMILES O=C(COC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc2C1)NCc1ccco1
Show InChI InChI=1S/C23H22N2O6S/c26-22(24-14-20-8-4-12-30-20)16-31-23(27)18-7-3-9-21(13-18)32(28,29)25-11-10-17-5-1-2-6-19(17)15-25/h1-9,12-13H,10-11,14-16H2,(H,24,26)
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n/an/a 24.2n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM42990
PNG
(2-(benzylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyr...)
Show SMILES N#Cc1cc2CCCc2nc1SCc1ccccc1
Show InChI InChI=1S/C16H14N2S/c17-10-14-9-13-7-4-8-15(13)18-16(14)19-11-12-5-2-1-3-6-12/h1-3,5-6,9H,4,7-8,11H2
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n/an/a 25.4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM42012
PNG
(3-[6-keto-6-[4-(4-pyridyl)piperazino]hexyl]-2-thio...)
Show SMILES O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C23H27N5O2S/c29-21(27-16-14-26(15-17-27)18-9-11-24-12-10-18)8-2-1-5-13-28-22(30)19-6-3-4-7-20(19)25-23(28)31/h3-4,6-7,9-12H,1-2,5,8,13-17H2,(H,25,31)
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n/an/a 30n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NG4P1K
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM49157
PNG
(JM2-11A | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothi...)
Show SMILES CC1CCCCN1CC(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C17H23N3OS/c1-12-6-4-5-9-20(12)11-16(21)19-17-14(10-18)13-7-2-3-8-15(13)22-17/h12H,2-9,11H2,1H3,(H,19,21)
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n/an/a 30.1n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: John A. Katzenellenbogen, ...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2CF9NHH
More data for this
Ligand-Target Pair
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