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Compile Data Set for Download or QSAR

Found 241 hits with Last Name = 'bastian' and Initial = 'ja'   
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
Prothrombin


(Homo sapiens (Human))
BDBM50075926
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(CCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-37-31-21-25(8-11-27(31)23-35-17-4-5-18-35)20-30-29-13-12-28(36)22-32(29)38-33(30)26-9-6-24(7-10-26)14-19-34-15-2-3-16-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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0.300n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443430
PNG
(US10654866, Example 1B | US11117902, Example 1A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4cc(ccc4-c3cnc2c1)C(F)(F)F)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m0/s1
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0.310n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443429
PNG
(US10654866, Example 1A | US11117902, Example 1B | ...)
Show SMILES Oc1ccc2c3[C@H](Oc4cc(ccc4-c3cnc2c1)C(F)(F)F)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m1/s1
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0.310n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443430
PNG
(US10654866, Example 1B | US11117902, Example 1A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4cc(ccc4-c3cnc2c1)C(F)(F)F)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2/t28-/m0/s1
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0.310n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443444
PNG
(US10654866, Example 4B | US11117902, Example 4A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443444
PNG
(US10654866, Example 4B | US11117902, Example 4A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m0/s1
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0.340n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443437
PNG
(US10654866, Example 4A | US11117902, Example 4B | ...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m1/s1
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0.340n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075934
PNG
(2-[4-(2-Amino-3-hydroxy-propoxy)-phenyl]-3-(3-meth...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCC(N)CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C30H34N2O4S/c1-35-28-15-20(4-5-22(28)17-32-12-2-3-13-32)14-27-26-11-8-24(34)16-29(26)37-30(27)21-6-9-25(10-7-21)36-19-23(31)18-33/h4-11,15-16,23,33-34H,2-3,12-14,17-19,31H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075937
PNG
(2-{4-[2-(2-Hydroxymethyl-pyrrolidin-1-yl)-ethoxy]-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3CO)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C34H40N2O4S/c1-39-32-20-24(6-7-26(32)22-35-14-2-3-15-35)19-31-30-13-10-28(38)21-33(30)41-34(31)25-8-11-29(12-9-25)40-18-17-36-16-4-5-27(36)23-37/h6-13,20-21,27,37-38H,2-5,14-19,22-23H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075928
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[6-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)nc2)ccc1CN1CCCC1
Show InChI InChI=1S/C32H37N3O3S/c1-37-29-19-23(6-7-25(29)22-35-14-4-5-15-35)18-28-27-10-9-26(36)20-30(27)39-32(28)24-8-11-31(33-21-24)38-17-16-34-12-2-3-13-34/h6-11,19-21,36H,2-5,12-18,22H2,1H3
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0.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM518821
PNG
(US11117902, Example 3B | US11634426, Example 3A)
Show SMILES Oc1ccc2c3[C@H](Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
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0.590n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443449
PNG
(US10654866, Example 3B | US11117902, Example 3A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1
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0.590n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443449
PNG
(US10654866, Example 3B | US11117902, Example 3A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443450
PNG
(US10654866, Example 4 | US11117902, Example 4 | US...)
Show SMILES Oc1ccc2c3C(Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2
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0.640n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443450
PNG
(US10654866, Example 4 | US11117902, Example 4 | US...)
Show SMILES Oc1ccc2c3C(Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2
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0.640n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443450
PNG
(US10654866, Example 4 | US11117902, Example 4 | US...)
Show SMILES Oc1ccc2c3C(Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2
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0.640n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443433
PNG
(US10654866, Example 2A | US11117902, Example 2B | ...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(cccc4C(F)(F)F)-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2/t27-/m1/s1
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0.650n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443433
PNG
(US10654866, Example 2A | US11117902, Example 2B | ...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(cccc4C(F)(F)F)-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2/t27-/m1/s1
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0.650n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443434
PNG
(US10654866, Example 2B | US11117902, Example 2A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4c(cccc4C(F)(F)F)-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2/t27-/m0/s1
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0.650n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443428
PNG
(Racemic 5-(4-{2-[3-(Fluoromethyl)azetidin-1-yl]eth...)
Show SMILES Oc1ccc2c3C(Oc4cc(ccc4-c3cnc2c1)C(F)(F)F)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2
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0.870n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443428
PNG
(Racemic 5-(4-{2-[3-(Fluoromethyl)azetidin-1-yl]eth...)
Show SMILES Oc1ccc2c3C(Oc4cc(ccc4-c3cnc2c1)C(F)(F)F)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443428
PNG
(Racemic 5-(4-{2-[3-(Fluoromethyl)azetidin-1-yl]eth...)
Show SMILES Oc1ccc2c3C(Oc4cc(ccc4-c3cnc2c1)C(F)(F)F)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)9-10-37-21-5-1-18(2-6-21)28-27-23-8-4-20(36)12-25(23)34-14-24(27)22-7-3-19(29(31,32)33)11-26(22)38-28/h1-8,11-12,14,17,28,36H,9-10,13,15-16H2
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0.870n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075932
PNG
(2-(1,1-Dioxo-1lambda*6*-thiomorpholin-4-yl)-N-{4-[...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN3CCS(=O)(=O)CC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H37N3O5S2/c1-41-30-19-23(4-5-25(30)21-35-12-2-3-13-35)18-29-28-11-10-27(37)20-31(28)42-33(29)24-6-8-26(9-7-24)34-32(38)22-36-14-16-43(39,40)17-15-36/h4-11,19-20,37H,2-3,12-18,21-22H2,1H3,(H,34,38)
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075938
PNG
(3-(3-Methoxy-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O3S/c1-37-31-21-24(6-7-26(31)23-35-16-4-5-17-35)20-30-29-13-10-27(36)22-32(29)39-33(30)25-8-11-28(12-9-25)38-19-18-34-14-2-3-15-34/h6-13,21-22,36H,2-5,14-20,23H2,1H3
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0.900n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443443
PNG
(US10654866, Example 8B | US11117902, Example 8B | ...)
Show SMILES Cc1cccc-2c1O[C@H](c1ccc(OCCN3CC(CF)C3)cc1)c1c-2cnc2cc(O)ccc12 |r|
Show InChI InChI=1S/C29H27FN2O3/c1-18-3-2-4-23-25-15-31-26-13-21(33)7-10-24(26)27(25)29(35-28(18)23)20-5-8-22(9-6-20)34-12-11-32-16-19(14-30)17-32/h2-10,13,15,19,29,33H,11-12,14,16-17H2,1H3/t29-/m1/s1
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0.940n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443442
PNG
(US10654866, Example 8A | US11117902, Example 8A | ...)
Show SMILES Cc1cccc-2c1O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)c1c-2cnc2cc(O)ccc12 |r|
Show InChI InChI=1S/C29H27FN2O3/c1-18-3-2-4-23-25-15-31-26-13-21(33)7-10-24(26)27(25)29(35-28(18)23)20-5-8-22(9-6-20)34-12-11-32-16-19(14-30)17-32/h2-10,13,15,19,29,33H,11-12,14,16-17H2,1H3/t29-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443443
PNG
(US10654866, Example 8B | US11117902, Example 8B | ...)
Show SMILES Cc1cccc-2c1O[C@H](c1ccc(OCCN3CC(CF)C3)cc1)c1c-2cnc2cc(O)ccc12 |r|
Show InChI InChI=1S/C29H27FN2O3/c1-18-3-2-4-23-25-15-31-26-13-21(33)7-10-24(26)27(25)29(35-28(18)23)20-5-8-22(9-6-20)34-12-11-32-16-19(14-30)17-32/h2-10,13,15,19,29,33H,11-12,14,16-17H2,1H3/t29-/m1/s1
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Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443447
PNG
(US10654866, Example 6A | US11117902, Example 6B | ...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(F)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24F2N2O3/c29-13-17-15-32(16-17)10-11-34-20-7-4-18(5-8-20)27-26-22-9-6-19(33)12-25(22)31-14-23(26)21-2-1-3-24(30)28(21)35-27/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m1/s1
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Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443448
PNG
(US10654866, Example 6B | US11117902, Example 6A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4c(F)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24F2N2O3/c29-13-17-15-32(16-17)10-11-34-20-7-4-18(5-8-20)27-26-22-9-6-19(33)12-25(22)31-14-23(26)21-2-1-3-24(30)28(21)35-27/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m0/s1
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Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443448
PNG
(US10654866, Example 6B | US11117902, Example 6A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4c(F)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24F2N2O3/c29-13-17-15-32(16-17)10-11-34-20-7-4-18(5-8-20)27-26-22-9-6-19(33)12-25(22)31-14-23(26)21-2-1-3-24(30)28(21)35-27/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443446
PNG
(US10654866, Example 5B | US11117902, Example 5A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4cc(F)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24F2N2O3/c29-13-17-15-32(16-17)9-10-34-21-5-1-18(2-6-21)28-27-23-8-4-20(33)12-25(23)31-14-24(27)22-7-3-19(30)11-26(22)35-28/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443445
PNG
(US10654866, Example 5A | US11117902, Example 5B | ...)
Show SMILES Oc1ccc2c3[C@H](Oc4cc(F)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24F2N2O3/c29-13-17-15-32(16-17)9-10-34-21-5-1-18(2-6-21)28-27-23-8-4-20(33)12-25(23)31-14-24(27)22-7-3-19(30)11-26(22)35-28/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m1/s1
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Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443446
PNG
(US10654866, Example 5B | US11117902, Example 5A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4cc(F)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24F2N2O3/c29-13-17-15-32(16-17)9-10-34-21-5-1-18(2-6-21)28-27-23-8-4-20(33)12-25(23)31-14-24(27)22-7-3-19(30)11-26(22)35-28/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443440
PNG
(US10654866, Example 7 | US11634426, Example 7)
Show SMILES Cc1ccc-2c(OC(c3ccc(OCCN4CC(CF)C4)cc3)c3c-2cnc2cc(O)ccc32)c1
Show InChI InChI=1S/C29H27FN2O3/c1-18-2-8-23-25-15-31-26-13-21(33)5-9-24(26)28(25)29(35-27(23)12-18)20-3-6-22(7-4-20)34-11-10-32-16-19(14-30)17-32/h2-9,12-13,15,19,29,33H,10-11,14,16-17H2,1H3
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM518852
PNG
(US11117902, Example 7)
Show SMILES Oc1ccc2c(C(=O)c3ccc(OCCN4CC(CF)C4)cc3)c(cnc2c1)-c1cccc(c1F)C(F)(F)F
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Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443440
PNG
(US10654866, Example 7 | US11634426, Example 7)
Show SMILES Cc1ccc-2c(OC(c3ccc(OCCN4CC(CF)C4)cc3)c3c-2cnc2cc(O)ccc32)c1
Show InChI InChI=1S/C29H27FN2O3/c1-18-2-8-23-25-15-31-26-13-21(33)5-9-24(26)28(25)29(35-27(23)12-18)20-3-6-22(7-4-20)34-11-10-32-16-19(14-30)17-32/h2-9,12-13,15,19,29,33H,10-11,14,16-17H2,1H3
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Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075935
PNG
(3-(3-Methyl-4-pyrrolidin-1-ylmethyl-benzyl)-2-[4-(...)
Show SMILES Cc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(OCCN3CCCC3)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C33H38N2O2S/c1-24-20-25(6-7-27(24)23-35-16-4-5-17-35)21-31-30-13-10-28(36)22-32(30)38-33(31)26-8-11-29(12-9-26)37-19-18-34-14-2-3-15-34/h6-13,20,22,36H,2-5,14-19,21,23H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075931
PNG
(3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PY...)
Show SMILES Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2
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2.10n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM443432
PNG
(Racemic 5-(4-{2- [3-(fluoromethyl) azetidin-1- yl]...)
Show SMILES Oc1ccc2c3C(Oc4c(cccc4C(F)(F)F)-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2
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2.17n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443432
PNG
(Racemic 5-(4-{2- [3-(fluoromethyl) azetidin-1- yl]...)
Show SMILES Oc1ccc2c3C(Oc4c(cccc4C(F)(F)F)-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443432
PNG
(Racemic 5-(4-{2- [3-(fluoromethyl) azetidin-1- yl]...)
Show SMILES Oc1ccc2c3C(Oc4c(cccc4C(F)(F)F)-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C29H24F4N2O3/c30-13-17-15-35(16-17)10-11-37-20-7-4-18(5-8-20)27-26-22-9-6-19(36)12-25(22)34-14-23(26)21-2-1-3-24(28(21)38-27)29(31,32)33/h1-9,12,14,17,27,36H,10-11,13,15-16H2
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2.17n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50075939
PNG
(2-Dimethylamino-N-{4-[6-hydroxy-3-(3-methoxy-4-pyr...)
Show SMILES COc1cc(Cc2c(sc3cc(O)ccc23)-c2ccc(NC(=O)CN(C)C)cc2)ccc1CN1CCCC1
Show InChI InChI=1S/C31H35N3O3S/c1-33(2)20-30(36)32-24-10-8-22(9-11-24)31-27(26-13-12-25(35)18-29(26)38-31)16-21-6-7-23(28(17-21)37-3)19-34-14-4-5-15-34/h6-13,17-18,35H,4-5,14-16,19-20H2,1-3H3,(H,32,36)
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2.30n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition


Bioorg Med Chem Lett 9: 775-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PR7V46
More data for this
Ligand-Target Pair
Estrogen receptor [Y537S]


(Homo sapiens (Human))
BDBM443444
PNG
(US10654866, Example 4B | US11117902, Example 4A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m0/s1
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2.34n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor [Y537S]


(Homo sapiens (Human))
BDBM443444
PNG
(US10654866, Example 4B | US11117902, Example 4A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m0/s1
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US Patent
2.34n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor [Y537S]


(Homo sapiens (Human))
BDBM443437
PNG
(US10654866, Example 4A | US11117902, Example 4B | ...)
Show SMILES Oc1ccc2c3[C@H](Oc4c(Cl)cccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-24-3-1-2-21-23-14-31-25-12-19(33)6-9-22(25)26(23)27(35-28(21)24)18-4-7-20(8-5-18)34-11-10-32-15-17(13-30)16-32/h1-9,12,14,17,27,33H,10-11,13,15-16H2/t27-/m1/s1
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2.34n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443435
PNG
(US10654866, Example 3 | US10654866, Example 3A | U...)
Show SMILES Oc1ccc2c3C(Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2
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2.36n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443435
PNG
(US10654866, Example 3 | US10654866, Example 3A | U...)
Show SMILES Oc1ccc2c3C(Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2
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2.36n/an/an/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
Run the competition binding assay in a buffer containing 50 mM HEPES, pH 7.5, 1.5 mM EDTA, 150 mM NaCl, 10% glycerol, 1 mg/mL ovalbumin, and 5 mM DTT...


US Patent US10654866 (2020)


BindingDB Entry DOI: 10.7270/Q2D50R05
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM443435
PNG
(US10654866, Example 3 | US10654866, Example 3A | U...)
Show SMILES Oc1ccc2c3C(Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1
Show InChI InChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2
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2.36n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor [Y537S]


(Homo sapiens (Human))
BDBM518821
PNG
(US11117902, Example 3B | US11634426, Example 3A)
Show SMILES Oc1ccc2c3[C@H](Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
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2.79n/an/an/an/an/an/an/an/a


TBA

Assay Description
The purpose of the following ER competition binding assays is to determine the affinity of a test compound against ERα (wild type), ERα (Y5...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22B926M
More data for this
Ligand-Target Pair
Estrogen receptor [Y537S]


(Homo sapiens (Human))
BDBM443449
PNG
(US10654866, Example 3B | US11117902, Example 3A | ...)
Show SMILES Oc1ccc2c3[C@@H](Oc4cc(Cl)ccc4-c3cnc2c1)c1ccc(OCCN2CC(CF)C2)cc1 |r|
Show InChI InChI=1S/C28H24ClFN2O3/c29-19-3-7-22-24-14-31-25-12-20(33)4-8-23(25)27(24)28(35-26(22)11-19)18-1-5-21(6-2-18)34-10-9-32-15-17(13-30)16-32/h1-8,11-12,14,17,28,33H,9-10,13,15-16H2/t28-/m0/s1
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2.79n/an/an/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JM2FKJ
More data for this
Ligand-Target Pair
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