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Patent code US9623021

Compile Data Set for Download or QSAR
Found 24 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 beta


(Homo sapiens (Human))
BDBM312140
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
Show InChI InChI=1S/C22H17NO5/c1-28-17-8-2-13(3-9-17)19-12-23(14-4-6-15(24)7-5-14)22(27)21-18(19)10-16(25)11-20(21)26/h2-12,24-26H,1H3
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0.480n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312151
PNG
((E)-6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(prop-1-en...)
Show SMILES C\C=C\c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
Show InChI InChI=1S/C18H15NO4/c1-2-3-11-10-19(12-4-6-13(20)7-5-12)18(23)17-15(11)8-14(21)9-16(17)22/h2-10,20-22H,1H3/b3-2+
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1.66n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312096
PNG
(4-bromo-6,8-dihydroxy-2-(4-hydroxyphenyl)isoquinol...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10BrNO4/c16-12-7-17(8-1-3-9(18)4-2-8)15(21)14-11(12)5-10(19)6-13(14)20/h1-7,18-20H
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3n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM317457
PNG
(4-chloro-6,8-dihydroxy-2-(4-hydroxyphenyl)isoquino...)
Show SMILES Oc1ccc(cc1)-n1cc(Cl)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10ClNO4/c16-12-7-17(8-1-3-9(18)4-2-8)15(21)14-11(12)5-10(19)6-13(14)20/h1-7,18-20H
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3n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312149
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES Oc1ccc(cc1)-n1cc(-c2ccccc2)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C21H15NO4/c23-15-8-6-14(7-9-15)22-12-18(13-4-2-1-3-5-13)17-10-16(24)11-19(25)20(17)21(22)26/h1-12,23-25H
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3.03n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312139
PNG
(2-(3-fluoro-4-hydroxyphenyl)-6,8-dihydroxy-4-vinyl...)
Show SMILES Oc1cc(O)c2c(c1)c(C=C)cn(-c1ccc(O)c(F)c1)c2=O
Show InChI InChI=1S/C17H12FNO4/c1-2-9-8-19(10-3-4-14(21)13(18)5-10)17(23)16-12(9)6-11(20)7-15(16)22/h2-8,20-22H,1H2
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3.96n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312136
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1,2-di...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)cc(C#N)c2c1=O
Show InChI InChI=1S/C16H9BrN2O3/c17-14-8-19(10-1-3-11(20)4-2-10)16(22)15-9(7-18)5-12(21)6-13(14)15/h1-6,8,20-21H
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6n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM317459
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-vinylisoquinol...)
Show SMILES Oc1ccc(cc1)-n1cc(C=C)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C17H13NO4/c1-2-10-9-18(11-3-5-12(19)6-4-11)17(22)16-14(10)7-13(20)8-15(16)21/h2-9,19-21H,1H2
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7n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312096
PNG
(4-bromo-6,8-dihydroxy-2-(4-hydroxyphenyl)isoquinol...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10BrNO4/c16-12-7-17(8-1-3-9(18)4-2-8)15(21)14-11(12)5-10(19)6-13(14)20/h1-7,18-20H
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32n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM317457
PNG
(4-chloro-6,8-dihydroxy-2-(4-hydroxyphenyl)isoquino...)
Show SMILES Oc1ccc(cc1)-n1cc(Cl)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10ClNO4/c16-12-7-17(8-1-3-9(18)4-2-8)15(21)14-11(12)5-10(19)6-13(14)20/h1-7,18-20H
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40n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312134
PNG
(4-bromo-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1,2-di...)
Show SMILES COc1ccc(cc1)-n1cc(Br)c2cc(OC)cc(C#N)c2c1=O
Show InChI InChI=1S/C18H13BrN2O3/c1-23-13-5-3-12(4-6-13)21-10-16(19)15-8-14(24-2)7-11(9-20)17(15)18(21)22/h3-8,10H,1-2H3
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46n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM310198
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10BrNO3/c16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14/h1-8,18-19H
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49n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312140
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES COc1ccc(cc1)-c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
Show InChI InChI=1S/C22H17NO5/c1-28-17-8-2-13(3-9-17)19-12-23(14-4-6-15(24)7-5-14)22(27)21-18(19)10-16(25)11-20(21)26/h2-12,24-26H,1H3
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70n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312136
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1,2-di...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)cc(C#N)c2c1=O
Show InChI InChI=1S/C16H9BrN2O3/c17-14-8-19(10-1-3-11(20)4-2-10)16(22)15-9(7-18)5-12(21)6-13(14)15/h1-6,8,20-21H
PDB

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76n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM317459
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-vinylisoquinol...)
Show SMILES Oc1ccc(cc1)-n1cc(C=C)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C17H13NO4/c1-2-10-9-18(11-3-5-12(19)6-4-11)17(22)16-14(10)7-13(20)8-15(16)21/h2-9,19-21H,1H2
PDB

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94n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312151
PNG
((E)-6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(prop-1-en...)
Show SMILES C\C=C\c1cn(-c2ccc(O)cc2)c(=O)c2c(O)cc(O)cc12
Show InChI InChI=1S/C18H15NO4/c1-2-3-11-10-19(12-4-6-13(20)7-5-12)18(23)17-15(11)8-14(21)9-16(17)22/h2-10,20-22H,1H3/b3-2+
PDB

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102n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312149
PNG
(6,8-dihydroxy-2-(4-hydroxyphenyl)-4-(4-methoxyphen...)
Show SMILES Oc1ccc(cc1)-n1cc(-c2ccccc2)c2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C21H15NO4/c23-15-8-6-14(7-9-15)22-12-18(13-4-2-1-3-5-13)17-10-16(24)11-19(25)20(17)21(22)26/h1-12,23-25H
PDB

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124n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM317461
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1,2- d...)
Show SMILES OC(=O)c1cc(O)cc2c(Br)cn(-c3ccc(O)cc3)c(=O)c12
Show InChI InChI=1S/C16H10BrNO5/c17-13-7-18(8-1-3-9(19)4-2-8)15(21)14-11(13)5-10(20)6-12(14)16(22)23/h1-7,19-20H,(H,22,23)
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130n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312139
PNG
(2-(3-fluoro-4-hydroxyphenyl)-6,8-dihydroxy-4-vinyl...)
Show SMILES Oc1cc(O)c2c(c1)c(C=C)cn(-c1ccc(O)c(F)c1)c2=O
Show InChI InChI=1S/C17H12FNO4/c1-2-9-8-19(10-3-4-14(21)13(18)5-10)17(23)16-12(9)6-11(20)7-15(16)22/h2-8,20-22H,1H2
PDB

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205n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))
BDBM312137
PNG
(6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-...)
Show SMILES Oc1ccc(cc1)-n1cc(-c2ccccc2)c2cc(O)ccc2c1=O
Show InChI InChI=1S/C21H15NO3/c23-16-8-6-15(7-9-16)22-13-20(14-4-2-1-3-5-14)19-12-17(24)10-11-18(19)21(22)25/h1-13,23-24H
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252n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312134
PNG
(4-bromo-6-methoxy-2-(4-methoxyphenyl)-1-oxo-1,2-di...)
Show SMILES COc1ccc(cc1)-n1cc(Br)c2cc(OC)cc(C#N)c2c1=O
Show InChI InChI=1S/C18H13BrN2O3/c1-23-13-5-3-12(4-6-13)21-10-16(19)15-8-14(24-2)7-11(9-20)17(15)18(21)22/h3-8,10H,1-2H3
PDB

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>394n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM310198
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)isoquinolin-1...)
Show SMILES Oc1ccc(cc1)-n1cc(Br)c2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10BrNO3/c16-14-8-17(9-1-3-10(18)4-2-9)15(20)12-6-5-11(19)7-13(12)14/h1-8,18-19H
PDB

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998n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM317461
PNG
(4-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1-oxo-1,2- d...)
Show SMILES OC(=O)c1cc(O)cc2c(Br)cn(-c3ccc(O)cc3)c(=O)c12
Show InChI InChI=1S/C16H10BrNO5/c17-13-7-18(8-1-3-9(19)4-2-8)15(21)14-11(13)5-10(20)6-12(14)16(22)23/h1-7,19-20H,(H,22,23)
PDB

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1.78E+3n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
Estrogen receptor alpha


(Homo sapiens (Human))
BDBM312137
PNG
(6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-...)
Show SMILES Oc1ccc(cc1)-n1cc(-c2ccccc2)c2cc(O)ccc2c1=O
Show InChI InChI=1S/C21H15NO3/c23-16-8-6-15(7-9-16)22-13-20(14-4-2-1-3-5-14)19-12-17(24)10-11-18(19)21(22)25/h1-13,23-24H
PDB

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2.10E+3n/an/an/an/an/an/an/an/a



GTX, Inc.

US Patent


Assay Description
Recombinant ER-α or ER-β ligand binding domain (LBD) was combined with [3H]E2 (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4...


US Patent US9623021 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%