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PubMed code 27647367

Compile data set for download or QSAR
Found 36 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
Aromatase


(Homo sapiens (Human))		BDBM13061
PNG
(4,4 -(1H-1,2,4-triazol-1-ylmethanediyl)dibenzonitr...)
Show SMILES N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1
Show InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
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n/an/a 5.30n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP19 expressed in baculovirus infected insect cells using MFC as substrate measured after 30 mins by fluorometric an...

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197072
PNG
(CHEMBL3948254)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C22H21NO2/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,24-25H,2,23H2,1H3
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n/an/a 8.80n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197070
PNG
(CHEMBL3944017)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C22H23N3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14H,2,23-25H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197069
PNG
(CHEMBL3905734)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(cc1)-[#7+](-[#8-])=O
Show InChI InChI=1S/C22H21N3O2/c1-2-21(15-7-13-20(14-8-15)25(26)27)22(16-3-9-18(23)10-4-16)17-5-11-19(24)12-6-17/h3-14H,2,23-24H2,1H3
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n/an/a 62n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50435005
PNG
(CHEMBL2386285)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23+
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n/an/a 77n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197071
PNG
(CHEMBL3350384)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-
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n/an/a 102n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197076
PNG
(CHEMBL3916057)
Show SMILES [#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C21H21N3/c1-14(15-2-8-18(22)9-3-15)21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h2-13H,22-24H2,1H3
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n/an/a 177n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197081
PNG
(CHEMBL3984531)
Show SMILES [#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(cc1)-[#7+](-[#8-])=O
Show InChI InChI=1S/C21H19N3O2/c1-14(15-6-12-20(13-7-15)24(25)26)21(16-2-8-18(22)9-3-16)17-4-10-19(23)11-5-17/h2-13H,22-23H2,1H3
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n/an/a 221n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197078
PNG
(CHEMBL3977491)
Show SMILES [#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C21H19NO2/c1-14(15-2-8-18(22)9-3-15)21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h2-13,23-24H,22H2,1H3
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n/an/a 230n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197077
PNG
(CHEMBL3961452)
Show SMILES CCC(=C(c1ccc(N)cc1)c1ccc(NCC(N)=O)cc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H24N4O3/c1-2-22(16-7-13-21(14-8-16)28(30)31)24(17-3-9-19(25)10-4-17)18-5-11-20(12-6-18)27-15-23(26)29/h3-14,27H,2,15,25H2,1H3,(H2,26,29)/b24-22+
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n/an/a 287n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197075
PNG
(CHEMBL3961033)
Show SMILES CC(=C(c1ccc(N)cc1)c1ccc(NCC(N)=O)cc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H22N4O3/c1-15(16-6-12-21(13-7-16)27(29)30)23(17-2-8-19(24)9-3-17)18-4-10-20(11-5-18)26-14-22(25)28/h2-13,26H,14,24H2,1H3,(H2,25,28)/b23-15+
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n/an/a 645n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50435004
PNG
(CHEMBL2386284)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-
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n/an/a 1.03E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197080
PNG
(CHEMBL3942918)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCC(N)=O)cc1)c1ccccc1
Show InChI InChI=1S/C24H23NO3/c1-2-22(17-6-4-3-5-7-17)24(18-8-12-20(26)13-9-18)19-10-14-21(15-11-19)28-16-23(25)27/h3-15,26H,2,16H2,1H3,(H2,25,27)/b24-22+
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n/an/a 9.26E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50197068
PNG
(CHEMBL3925065)
Show SMILES CC(=C(c1ccc(O)cc1)c1ccc(OCC(N)=O)cc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H20N2O5/c1-15(16-2-8-19(9-3-16)25(28)29)23(17-4-10-20(26)11-5-17)18-6-12-21(13-7-18)30-14-22(24)27/h2-13,26H,14H2,1H3,(H2,24,27)/b23-15+
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n/an/a 9.72E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Aromatase


(Homo sapiens (Human))		BDBM50121317
PNG
(1,1-bis(4,4'-hydroxyphenyl)-2-phenylbut-1-ene | 4,...)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccccc1
Show InChI InChI=1S/C22H20O2/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(24)15-11-18/h3-15,23-24H,2H2,1H3
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n/an/a 2.49E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human microsomal CYP19 using MFC as substrate measured after 30 mins by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50197069
PNG
(CHEMBL3905734)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(cc1)-[#7+](-[#8-])=O
Show InChI InChI=1S/C22H21N3O2/c1-2-21(15-7-13-20(14-8-15)25(26)27)22(16-3-9-18(23)10-4-16)17-5-11-19(24)12-6-17/h3-14H,2,23-24H2,1H3
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n/an/an/an/a 72n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50435005
PNG
(CHEMBL2386285)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23+
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n/an/an/an/a 79n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50197072
PNG
(CHEMBL3948254)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C22H21NO2/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,24-25H,2,23H2,1H3
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n/an/an/an/a 1.26E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50197078
PNG
(CHEMBL3977491)
Show SMILES [#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C21H19NO2/c1-14(15-2-8-18(22)9-3-15)21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h2-13,23-24H,22H2,1H3
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n/an/an/an/a 1.10E+4n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50197071
PNG
(CHEMBL3350384)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-
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n/an/an/an/a 35n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50197075
PNG
(CHEMBL3961033)
Show SMILES CC(=C(c1ccc(N)cc1)c1ccc(NCC(N)=O)cc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H22N4O3/c1-15(16-6-12-21(13-7-16)27(29)30)23(17-2-8-19(24)9-3-17)18-4-10-20(11-5-18)26-14-22(25)28/h2-13,26H,14,24H2,1H3,(H2,25,28)/b23-15+
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n/an/an/an/a 164n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50197077
PNG
(CHEMBL3961452)
Show SMILES CCC(=C(c1ccc(N)cc1)c1ccc(NCC(N)=O)cc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H24N4O3/c1-2-22(16-7-13-21(14-8-16)28(30)31)24(17-3-9-19(25)10-4-17)18-5-11-20(12-6-18)27-15-23(26)29/h3-14,27H,2,15,25H2,1H3,(H2,26,29)/b24-22+
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n/an/an/an/a 451n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50197075
PNG
(CHEMBL3961033)
Show SMILES CC(=C(c1ccc(N)cc1)c1ccc(NCC(N)=O)cc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H22N4O3/c1-15(16-6-12-21(13-7-16)27(29)30)23(17-2-8-19(24)9-3-17)18-4-10-20(11-5-18)26-14-22(25)28/h2-13,26H,14,24H2,1H3,(H2,25,28)/b23-15+
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n/an/an/an/a 218n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50121317
PNG
(1,1-bis(4,4'-hydroxyphenyl)-2-phenylbut-1-ene | 4,...)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccccc1
Show InChI InChI=1S/C22H20O2/c1-2-21(16-6-4-3-5-7-16)22(17-8-12-19(23)13-9-17)18-10-14-20(24)15-11-18/h3-15,23-24H,2H2,1H3
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n/an/an/an/a 307n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50435004
PNG
(CHEMBL2386284)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-
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n/an/an/an/a 17n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50197072
PNG
(CHEMBL3948254)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C22H21NO2/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,24-25H,2,23H2,1H3
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n/an/an/an/a 1.71E+3n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 5.60n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50197069
PNG
(CHEMBL3905734)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(cc1)-[#7+](-[#8-])=O
Show InChI InChI=1S/C22H21N3O2/c1-2-21(15-7-13-20(14-8-15)25(26)27)22(16-3-9-18(23)10-4-16)17-5-11-19(24)12-6-17/h3-14H,2,23-24H2,1H3
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n/an/an/an/a 71n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50197077
PNG
(CHEMBL3961452)
Show SMILES CCC(=C(c1ccc(N)cc1)c1ccc(NCC(N)=O)cc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H24N4O3/c1-2-22(16-7-13-21(14-8-16)28(30)31)24(17-3-9-19(25)10-4-17)18-5-11-20(12-6-18)27-15-23(26)29/h3-14,27H,2,15,25H2,1H3,(H2,26,29)/b24-22+
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n/an/an/an/a 346n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50197081
PNG
(CHEMBL3984531)
Show SMILES [#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(cc1)-[#7+](-[#8-])=O
Show InChI InChI=1S/C21H19N3O2/c1-14(15-6-12-20(13-7-15)24(25)26)21(16-2-8-18(22)9-3-16)17-4-10-19(23)11-5-17/h2-13H,22-23H2,1H3
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n/an/an/an/a 213n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50435004
PNG
(CHEMBL2386284)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-
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n/an/an/an/a 28n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50197081
PNG
(CHEMBL3984531)
Show SMILES [#6]\[#6](=[#6](\c1ccc(-[#7])cc1)-c1ccc(-[#7])cc1)-c1ccc(cc1)-[#7+](-[#8-])=O
Show InChI InChI=1S/C21H19N3O2/c1-14(15-6-12-20(13-7-15)24(25)26)21(16-2-8-18(22)9-3-16)17-4-10-19(23)11-5-17/h2-13H,22-23H2,1H3
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n/an/an/an/a 486n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50435005
PNG
(CHEMBL2386285)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23+
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n/an/an/an/a 59n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50197071
PNG
(CHEMBL3350384)
Show SMILES CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
Show InChI InChI=1S/C24H25NO2/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(26)13-9-19)20-10-14-22(15-11-20)27-17-16-25/h3-15,26H,2,16-17,25H2,1H3/b24-23-
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n/an/an/an/a 27n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50197078
PNG
(CHEMBL3977491)
Show SMILES [#6]\[#6](=[#6](\c1ccc(-[#8])cc1)-c1ccc(-[#8])cc1)-c1ccc(-[#7])cc1
Show InChI InChI=1S/C21H19NO2/c1-14(15-2-8-18(22)9-3-15)21(16-4-10-19(23)11-5-16)17-6-12-20(24)13-7-17/h2-13,23-24H,22H2,1H3
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n/an/an/an/a 857n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERbeta after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/an/an/a 5.70n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Displacement of fluorescent ES2 from recombinant human ERalpha after 2 hrs in absence of light by fluorometric analysis

Bioorg Med Chem 24: 5400-5409 (2016)


Article DOI: 10.1016/j.bmc.2016.08.064
BindingDB Entry DOI: 10.7270/Q2JQ12ZK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%