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PubChem AID 713

Compile Data Set for Download or QSAR

Found 439 hits of Enzyme Inhibition Constant Data   
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))		BDBM40261
PNG
(2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]...)
Show SMILES Cc1nnc(SCC(=O)NC(=O)NCc2ccco2)n1Cc1ccccc1
Show InChI InChI=1S/C18H19N5O3S/c1-13-21-22-18(23(13)11-14-6-3-2-4-7-14)27-12-16(24)20-17(25)19-10-15-8-5-9-26-15/h2-9H,10-12H2,1H3,(H2,19,20,24,25)
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n/an/a<1.56E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40005
PNG
(2-[2-[4,4-diethyl-2,5-bis(oxidanylidene)imidazolid...)
Show SMILES CCC1(CC)NC(=O)N(CC(=O)Nc2sc3CCCc3c2C(N)=O)C1=O
Show InChI InChI=1S/C17H22N4O4S/c1-3-17(4-2)15(24)21(16(25)20-17)8-11(22)19-14-12(13(18)23)9-6-5-7-10(9)26-14/h3-8H2,1-2H3,(H2,18,23)(H,19,22)(H,20,25)
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n/an/a<1.56E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM31712
PNG
(HEXACHLOROPHENE | Hexach-lorophene | MLS000028433 ...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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n/an/a 2.16E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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n/an/a 2.55E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM34481
PNG
(6-[5-(4-chlorophenyl)-2-methyl-3-furanyl]-3-(2-met...)
Show SMILES Cc1occc1-c1nnc2sc(nn12)-c1cc(oc1C)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H13ClN4O2S/c1-10-14(7-8-25-10)17-21-22-19-24(17)23-18(27-19)15-9-16(26-11(15)2)12-3-5-13(20)6-4-12/h3-9H,1-2H3
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n/an/a 2.77E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM39972
PNG
(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic...)
Show SMILES CC(C)CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c1cc2CCCc2s1
Show InChI InChI=1S/C18H25NO5S2/c1-12(2)9-19(14-6-7-26(22,23)11-14)17(20)10-24-18(21)16-8-13-4-3-5-15(13)25-16/h8,12,14H,3-7,9-11H2,1-2H3
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n/an/a 2.95E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM35401
PNG
(3-hydroxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-...)
Show SMILES OC1C(Sc2ccccc2NC1=O)c1ccccc1
Show InChI InChI=1S/C15H13NO2S/c17-13-14(10-6-2-1-3-7-10)19-12-9-5-4-8-11(12)16-15(13)18/h1-9,13-14,17H,(H,16,18)
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n/an/a 3.02E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(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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n/an/a 3.06E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40131
PNG
(4-bromanyl-2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-...)
Show SMILES CCNc1ccc(Br)cc(C(=O)\C=C\c2ccccc2Cl)c1=O
Show InChI InChI=1S/C18H15BrClNO2/c1-2-21-16-9-8-13(19)11-14(18(16)23)17(22)10-7-12-5-3-4-6-15(12)20/h3-11H,2H2,1H3,(H,21,23)/b10-7+
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n/an/a 3.11E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM34295
PNG
(6-keto-8-(5-methyl-2-furyl)-3-(m-tolyl)-2,4,7,8-te...)
Show SMILES Cc1ccc(o1)C1CC(=O)N2CN(CSC2=C1C#N)c1cccc(C)c1 |c:17|
Show InChI InChI=1S/C20H19N3O2S/c1-13-4-3-5-15(8-13)22-11-23-19(24)9-16(18-7-6-14(2)25-18)17(10-21)20(23)26-12-22/h3-8,16H,9,11-12H2,1-2H3
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n/an/a 3.55E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM34184
PNG
(MLS000052391 | N-[1-(1-adamantyl)-1H-pyrazol-4-yl]...)
Show SMILES [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)n1cc(NC(=O)c2cnn3c(cc(nc23)-c2ccco2)C(F)(F)F)cn1 |TLB:5:3:11:6.9.8,8:6:12:1.11.2,8:1:12:6.9.5,THB:5:6:11:3.12.2|
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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n/an/a 3.64E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40030
PNG
(8-ethoxy-3-(6-methyl-2-imidazo[1,2-a]pyridinyl)-1-...)
Show SMILES CCOc1cccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc12
Show InChI InChI=1S/C19H16N2O3/c1-3-23-16-6-4-5-13-9-14(19(22)24-18(13)16)15-11-21-10-12(2)7-8-17(21)20-15/h4-11H,3H2,1-2H3
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n/an/a 3.82E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40163
PNG
((4-chlorophenyl)-[1-(3-phenyl-1,2,4-triazin-5-yl)b...)
Show SMILES CCCC(N=Nc1ccc(Cl)cc1)c1cnnc(n1)-c1ccccc1 |w:4.3|
Show InChI InChI=1S/C19H18ClN5/c1-2-6-17(24-23-16-11-9-15(20)10-12-16)18-13-21-25-19(22-18)14-7-4-3-5-8-14/h3-5,7-13,17H,2,6H2,1H3
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n/an/a 3.85E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM36880
PNG
(2,2'-THIOBIS(4,6-DICHLOROPHENOL) | 2,4-dichlor...)
Show SMILES Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
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n/an/a 3.94E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM39916
PNG
(MLS000071380 | SMR000039790 | cid_658872)
Show SMILES CC1(C)Cc2c(CO1)sc1c3nnnn3c3nnnn3c21
Show InChI InChI=1S/C11H10N8OS/c1-11(2)3-5-6(4-20-11)21-8-7(5)18-10(13-15-16-18)19-9(8)12-14-17-19/h3-4H2,1-2H3
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n/an/a 4.11E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM33459
PNG
((Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3-nitro-4...)
Show SMILES Cc1ccc2nc([nH]c2c1)C(=Cc1ccc(N2CCCCC2)c(c1)[N+]([O-])=O)C#N |w:11.13|
Show InChI InChI=1S/C22H21N5O2/c1-15-5-7-18-19(11-15)25-22(24-18)17(14-23)12-16-6-8-20(21(13-16)27(28)29)26-9-3-2-4-10-26/h5-8,11-13H,2-4,9-10H2,1H3,(H,24,25)
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n/an/a 4.23E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40242
PNG
(2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-N-(4,5,6...)
Show SMILES O=C(Cc1ccc(s1)S(=O)(=O)N1CCOCC1)Nc1nc2CCCCc2s1
Show InChI InChI=1S/C17H21N3O4S3/c21-15(19-17-18-13-3-1-2-4-14(13)26-17)11-12-5-6-16(25-12)27(22,23)20-7-9-24-10-8-20/h5-6H,1-4,7-11H2,(H,18,19,21)
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n/an/a 4.69E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40004
PNG
((4-oxidanylidenepyrimido[2,1-b][1,3]benzothiazol-2...)
Show SMILES O=C(Cc1coc2cc3CCCc3cc12)OCc1cc(=O)n2c(n1)sc1ccccc21
Show InChI InChI=1S/C24H18N2O4S/c27-22-11-17(25-24-26(22)19-6-1-2-7-21(19)31-24)13-30-23(28)10-16-12-29-20-9-15-5-3-4-14(15)8-18(16)20/h1-2,6-9,11-12H,3-5,10,13H2
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n/an/a 4.83E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40263
PNG
(2-amino-3-(1,3-benzothiazol-2-yl)-1-cyclohexyl-6-m...)
Show SMILES Cn1nc([N+]([O-])=O)c2c(c(N)n(C3CCCCC3)c2c1=O)-c1nc2ccccc2s1
Show InChI InChI=1S/C20H20N6O3S/c1-24-20(27)16-14(18(23-24)26(28)29)15(17(21)25(16)11-7-3-2-4-8-11)19-22-12-9-5-6-10-13(12)30-19/h5-6,9-11H,2-4,7-8,21H2,1H3
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n/an/a 4.98E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40238
PNG
(2-(4-acetylanilino)-1-(4-phenyl-1-piperazinyl)etha...)
Show SMILES CC(=O)c1ccc(NCC(=O)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C20H23N3O2/c1-16(24)17-7-9-18(10-8-17)21-15-20(25)23-13-11-22(12-14-23)19-5-3-2-4-6-19/h2-10,21H,11-15H2,1H3
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n/an/a 5.02E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM34218
PNG
(3-[(E)-5'-(2-Cyano-ethylsulfanyl)-5,4'-dim...)
Show SMILES CC1=C(SCCC#N)S\C(S1)=C1/SC(C)=C(SCCC#N)S1 |c:1,t:15|
Show InChI InChI=1S/C14H14N2S6/c1-9-11(17-7-3-5-15)21-13(19-9)14-20-10(2)12(22-14)18-8-4-6-16/h3-4,7-8H2,1-2H3/b14-13+
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n/an/a 5.10E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40197
PNG
((2Z)-2-[(8-quinolinylamino)methylidene]-1-benzothi...)
Show SMILES Oc1c(C=Nc2cccc3cccnc23)sc2ccccc12 |w:4.4|
Show InChI InChI=1S/C18H12N2OS/c21-18-13-7-1-2-9-15(13)22-16(18)11-20-14-8-3-5-12-6-4-10-19-17(12)14/h1-11,21H
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n/an/a 5.15E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40262
PNG
(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(2-me...)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)c1cc2CCCc2s1
Show InChI InChI=1S/C19H22N2O2S/c1-23-16-7-3-2-6-15(16)20-9-11-21(12-10-20)19(22)18-13-14-5-4-8-17(14)24-18/h2-3,6-7,13H,4-5,8-12H2,1H3
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n/an/a 5.19E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40154
PNG
((5E)-5-[[5-[[(2-anilino-1,2-dioxoethyl)amino]methy...)
Show SMILES CCOC(=O)c1c(O)c(=Cc2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)[nH]c1=C
Show InChI InChI=1S/C22H21N3O6/c1-3-30-22(29)18-13(2)24-17(19(18)26)11-15-9-10-16(31-15)12-23-20(27)21(28)25-14-7-5-4-6-8-14/h4-11,24,26H,2-3,12H2,1H3,(H,23,27)(H,25,28)
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n/an/a 5.73E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40196
PNG
(3-[4-[4-(3-chlorophenyl)-1-piperazinyl]-4-oxobutyl...)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)CCCn1c(=S)[nH]c2ccccc2c1=O
Show InChI InChI=1S/C22H23ClN4O2S/c23-16-5-3-6-17(15-16)25-11-13-26(14-12-25)20(28)9-4-10-27-21(29)18-7-1-2-8-19(18)24-22(27)30/h1-3,5-8,15H,4,9-14H2,(H,24,30)
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n/an/a 5.73E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40051
PNG
(9-(3-chlorophenyl)-2-(3,4-dimethoxyphenyl)-8-keto-...)
Show SMILES COc1ccc(cc1OC)-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(Cl)c3)c2n1
Show InChI InChI=1S/C20H16ClN5O4/c1-29-13-7-6-10(8-14(13)30-2)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)12-5-3-4-11(21)9-12/h3-9H,1-2H3,(H2,22,27)(H,24,28)
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n/an/a 6.26E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40069
PNG
(MLS000097190 | N-(2-phenyl-2H-1,2,3-benzotriazol-5...)
Show SMILES O=C(Nc1ccc2nn(nc2c1)-c1ccccc1)c1ccc2OCOc2c1
Show InChI InChI=1S/C20H14N4O3/c25-20(13-6-9-18-19(10-13)27-12-26-18)21-14-7-8-16-17(11-14)23-24(22-16)15-4-2-1-3-5-15/h1-11H,12H2,(H,21,25)
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n/an/a 6.30E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40164
PNG
(7-(4-bromophenyl)-4-(3-pyridinyl)isoxazolo[3,4-d]p...)
Show SMILES Brc1ccc(cc1)-c1nnc(-c2cccnc2)c2conc12
Show InChI InChI=1S/C16H9BrN4O/c17-12-5-3-10(4-6-12)15-16-13(9-22-21-16)14(19-20-15)11-2-1-7-18-8-11/h1-9H
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n/an/a 6.62E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40028
PNG
(MLS000045935 | N-(3-imidazo[1,2-a]pyrimidin-2-ylph...)
Show SMILES O=C(Nc1cccc(c1)-c1cn2cccnc2n1)c1ccc2OCOc2c1
Show InChI InChI=1S/C20H14N4O3/c25-19(14-5-6-17-18(10-14)27-12-26-17)22-15-4-1-3-13(9-15)16-11-24-8-2-7-21-20(24)23-16/h1-11H,12H2,(H,22,25)
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n/an/a 6.67E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40247
PNG
(2-[[4-[2-[(5-chloranyl-3-methyl-1-phenyl-pyrazol-4...)
Show SMILES Cc1nn(c(Cl)c1CN=Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccccc1C(O)=O)-c1ccccc1 |w:9.10|
Show InChI InChI=1S/C24H19ClN6O6S/c1-15-19(23(25)30(28-15)16-7-3-2-4-8-16)14-26-27-21-12-11-17(13-22(21)31(34)35)38(36,37)29-20-10-6-5-9-18(20)24(32)33/h2-13,29H,14H2,1H3,(H,32,33)
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n/an/a 6.84E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM39889
PNG
(2-[(8-methoxy-5H-[1,2,4]triazino[5,6-b]indol-3-yl)...)
Show SMILES COc1ccc2[nH]c3nc(SCc4nnc(o4)-c4ccc(C)cc4)nnc3c2c1
Show InChI InChI=1S/C20H16N6O2S/c1-11-3-5-12(6-4-11)19-25-23-16(28-19)10-29-20-22-18-17(24-26-20)14-9-13(27-2)7-8-15(14)21-18/h3-9H,10H2,1-2H3,(H,21,22,26)
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n/an/a 6.84E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40014
PNG
(MLS000043380 | N-(2-furanylmethyl)-2-(5-methyl-2-f...)
Show SMILES Cc1ccc(o1)-c1cc(C(=O)NCc2ccco2)c2ccccc2n1
Show InChI InChI=1S/C20H16N2O3/c1-13-8-9-19(25-13)18-11-16(15-6-2-3-7-17(15)22-18)20(23)21-12-14-5-4-10-24-14/h2-11H,12H2,1H3,(H,21,23)
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n/an/a 6.84E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40176
PNG
(3-methoxy-9,10-dimethyl-5-benzofuro[6,5-c][2]benzo...)
Show SMILES COc1ccc2c3cc4c(C)c(C)oc4cc3oc(=O)c2c1
Show InChI InChI=1S/C18H14O4/c1-9-10(2)21-16-8-17-14(7-13(9)16)12-5-4-11(20-3)6-15(12)18(19)22-17/h4-8H,1-3H3
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n/an/a 6.90E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM38076
PNG
(1,3-benzothiazol-2-ylmethyl 2-imidazo[2,1-b][1,3]t...)
Show SMILES O=C(Cc1cn2ccsc2n1)OCc1nc2ccccc2s1
Show InChI InChI=1S/C15H11N3O2S2/c19-14(7-10-8-18-5-6-21-15(18)16-10)20-9-13-17-11-3-1-2-4-12(11)22-13/h1-6,8H,7,9H2
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n/an/a 6.98E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40224
PNG
(2-Imino-10-oxo-1-pyridin-3-ylmethyl-1,10-dihydro-2...)
Show SMILES Fc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(Cc3cccnc3)c2=N)cc1
Show InChI InChI=1S/C25H19FN6O2/c26-18-8-6-16(7-9-18)14-29-24(33)19-12-20-23(30-21-5-1-2-11-31(21)25(20)34)32(22(19)27)15-17-4-3-10-28-13-17/h1-13,27H,14-15H2,(H,29,33)
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n/an/a 7.04E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40178
PNG
(2,2-Diphenyl-N-(4-pyrrolidin-1-yl-phenyl)-acetamid...)
Show SMILES O=C(Nc1ccc(cc1)N1CCCC1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O/c27-24(25-21-13-15-22(16-14-21)26-17-7-8-18-26)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-16,23H,7-8,17-18H2,(H,25,27)
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n/an/a 7.09E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40003
PNG
(4-keto-N-(6-mesyl-1,3-benzothiazol-2-yl)-4-(2-thie...)
Show SMILES CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1
Show InChI InChI=1S/C16H14N2O4S3/c1-25(21,22)10-4-5-11-14(9-10)24-16(17-11)18-15(20)7-6-12(19)13-3-2-8-23-13/h2-5,8-9H,6-7H2,1H3,(H,17,18,20)
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n/an/a 7.11E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(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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n/an/a 7.19E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40230
PNG
(2-(3-Furan-2-ylmethyl-2,4-dioxo-3,4,6,7,8,9-hexahy...)
Show SMILES O=C(Cn1c2sc3CCCCCc3c2c(=O)n(Cc2ccco2)c1=O)Nc1ccccc1
Show InChI InChI=1S/C24H23N3O4S/c28-20(25-16-8-3-1-4-9-16)15-27-23-21(18-11-5-2-6-12-19(18)32-23)22(29)26(24(27)30)14-17-10-7-13-31-17/h1,3-4,7-10,13H,2,5-6,11-12,14-15H2,(H,25,28)
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n/an/a 7.24E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40219
PNG
(3-(4-methylphenyl)-4-[[(Z)-3-(2-nitrophenyl)prop-2...)
Show SMILES Cc1ccc(cc1)-c1n[nH]c(=S)n1[N-]C=C[CH+]c1ccccc1[N+]([O-])=O |w:14.15|
Show InChI InChI=1S/C18H15N5O2S/c1-13-8-10-15(11-9-13)17-20-21-18(26)22(17)19-12-4-6-14-5-2-3-7-16(14)23(24)25/h2-12H,1H3,(H,21,26)
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n/an/a 7.32E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM39976
PNG
(MLS000056383 | N-(5-ethylsulfanyl-1,3,4-thiadiazol...)
Show SMILES CCSc1nnc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)s1
Show InChI InChI=1S/C19H18N4O3S2/c1-2-27-19-22-21-18(28-19)20-16(24)14-10-12-6-3-4-7-13(12)11-23(14)17(25)15-8-5-9-26-15/h3-9,14H,2,10-11H2,1H3,(H,20,21,24)
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n/an/a 7.47E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40084
PNG
(4-(2,5-dimethyl-1-pyrrolyl)-3-methylbenzoic acid |...)
Show SMILES Cc1ccc(C)n1-c1ccc(cc1C)C(O)=O |(3.08,3.19,;4.54,3.66,;5.02,5.13,;6.56,5.13,;7.04,3.66,;8.5,3.19,;5.79,2.76,;5.79,1.22,;7.12,.45,;7.12,-1.09,;5.79,-1.86,;4.46,-1.09,;4.46,.45,;3.12,1.22,;5.79,-3.4,;7.12,-4.17,;4.46,-4.17,)|
Show InChI InChI=1S/C14H15NO2/c1-9-8-12(14(16)17)6-7-13(9)15-10(2)4-5-11(15)3/h4-8H,1-3H3,(H,16,17)
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n/an/a 7.53E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40160
PNG
((5Z)-2-(4-methylanilino)-4-oxo-5-[[1-[2-oxo-2-(2-o...)
Show SMILES CCOC(=O)C1C(=O)C(S\C1=N/c1ccc(C)cc1)=Cc1cn(CC(=O)NCC2CCCO2)c2ccccc12 |w:19.21|
Show InChI InChI=1S/C30H31N3O5S/c1-3-37-30(36)27-28(35)25(39-29(27)32-21-12-10-19(2)11-13-21)15-20-17-33(24-9-5-4-8-23(20)24)18-26(34)31-16-22-7-6-14-38-22/h4-5,8-13,15,17,22,27H,3,6-7,14,16,18H2,1-2H3,(H,31,34)/b25-15?,32-29-
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n/an/a 7.60E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40151
PNG
(8-Methoxy-3-(7-methyl-imidazo[1,2-a]pyridin-2-yl)-...)
Show SMILES COc1cccc2cc(-c3cn4ccc(C)cc4n3)c(=O)oc12
Show InChI InChI=1S/C18H14N2O3/c1-11-6-7-20-10-14(19-16(20)8-11)13-9-12-4-3-5-15(22-2)17(12)23-18(13)21/h3-10H,1-2H3
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n/an/a 7.85E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(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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n/an/a 7.94E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40097
PNG
(2-[(4-methyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl...)
Show SMILES CCOC(=O)CSc1nn(C)c(=S)s1
Show InChI InChI=1S/C7H10N2O2S3/c1-3-11-5(10)4-13-6-8-9(2)7(12)14-6/h3-4H2,1-2H3
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n/an/a 7.98E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40036
PNG
(MLS000094596 | N-[4-({(E)-[2-(4-methylphenyl)-5-ox...)
Show SMILES CC(=O)Nc1ccc(cc1)N=Cc1nc(oc1O)-c1ccc(C)cc1 |w:10.10|
Show InChI InChI=1S/C19H17N3O3/c1-12-3-5-14(6-4-12)18-22-17(19(24)25-18)11-20-15-7-9-16(10-8-15)21-13(2)23/h3-11,24H,1-2H3,(H,21,23)
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n/an/a 8.20E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM39949
PNG
(MLS000053822 | N-(6-ethyl-1,3-benzothiazol-2-yl)-2...)
Show SMILES CCc1ccc2nc(NC(=O)c3ccc4c(c3)nc(CN3CCOCC3)[nH]c4=O)sc2c1
Show InChI InChI=1S/C23H23N5O3S/c1-2-14-3-6-17-19(11-14)32-23(25-17)27-21(29)15-4-5-16-18(12-15)24-20(26-22(16)30)13-28-7-9-31-10-8-28/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,26,30)(H,25,27,29)
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n/an/a 8.23E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40126
PNG
(MLS000111777 | N-(4-chloranyl-2,5-dimethoxy-phenyl...)
Show SMILES COc1cc(NC(=O)COc2ccc(cc2)-n2cnnn2)c(OC)cc1Cl
Show InChI InChI=1S/C17H16ClN5O4/c1-25-15-8-14(16(26-2)7-13(15)18)20-17(24)9-27-12-5-3-11(4-6-12)23-10-19-21-22-23/h3-8,10H,9H2,1-2H3,(H,20,24)
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n/an/a 8.31E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM40159
PNG
(5-(4-Nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic ...)
Show SMILES CC1CCc2c(C1)sc(NC(=O)c1ccc(Cn3cc(cn3)[N+]([O-])=O)o1)c2C#N
Show InChI InChI=1S/C19H17N5O4S/c1-11-2-4-14-15(7-20)19(29-17(14)6-11)22-18(25)16-5-3-13(28-16)10-23-9-12(8-21-23)24(26)27/h3,5,8-9,11H,2,4,6,10H2,1H3,(H,22,25)
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n/an/a 8.35E+3n/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 (2007)


BindingDB Entry DOI: 10.7270/Q2QJ7FQ3
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%