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Patent code US10058534

Compile Data Set for Download or QSAR

Found 230 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))
BDBM269454
PNG
((E)-3-(4-((6-hydroxy-2- (2-(2,2,2- trifluoroethyl)...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2CC(F)(F)F)cc1
Show InChI InChI=1S/C25H17F3O4S/c26-25(27,28)14-16-3-1-2-4-19(16)24-23(20-11-8-17(29)13-21(20)33-24)32-18-9-5-15(6-10-18)7-12-22(30)31/h1-13,29H,14H2,(H,30,31)/b12-7+
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269446
PNG
((E)-3-(4-((7-fluoro-6- hydroxy-2-(2- isopropylphen...)
Show SMILES CC(C)c1ccccc1-c1sc2c(F)c(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H21FO4S/c1-15(2)18-5-3-4-6-19(18)26-24(20-12-13-21(28)23(27)25(20)32-26)31-17-10-7-16(8-11-17)9-14-22(29)30/h3-15,28H,1-2H3,(H,29,30)/b14-9+
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269484
PNG
(US10058534, 139)
Show SMILES CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269433
PNG
((E)-3-(4-((2-(4-fluoro- 2-(2,2,2- trifluoroethyl)p...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(F)cc2CC(F)(F)F)cc1
Show InChI InChI=1S/C25H16F4O4S/c26-16-4-8-19(15(11-16)13-25(27,28)29)24-23(20-9-5-17(30)12-21(20)34-24)33-18-6-1-14(2-7-18)3-10-22(31)32/h1-12,30H,13H2,(H,31,32)/b10-3+
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269453
PNG
((E)-3-(4-((2-(5-fluoro- 2-(2,2,2- trifluoroethyl)p...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2cc(F)ccc2CC(F)(F)F)cc1
Show InChI InChI=1S/C25H16F4O4S/c26-16-5-4-15(13-25(27,28)29)20(11-16)24-23(19-9-6-17(30)12-21(19)34-24)33-18-7-1-14(2-8-18)3-10-22(31)32/h1-12,30H,13H2,(H,31,32)/b10-3+
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269467
PNG
((E)-3-(4-((2-(2-(1,1- difluoroethyl)phenyl)-6- hyd...)
Show SMILES CC(F)(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H18F2O4S/c1-25(26,27)20-5-3-2-4-18(20)24-23(19-12-9-16(28)14-21(19)32-24)31-17-10-6-15(7-11-17)8-13-22(29)30/h2-14,28H,1H3,(H,29,30)/b13-8+
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269431
PNG
((E)-3-(4-((2-(2-(sec- butyl)phenyl)-6- hydroxybenz...)
Show SMILES CCC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24O4S/c1-3-17(2)21-6-4-5-7-22(21)27-26(23-14-11-19(28)16-24(23)32-27)31-20-12-8-18(9-13-20)10-15-25(29)30/h4-17,28H,3H2,1-2H3,(H,29,30)/b15-10+
PDB

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n/an/a 0.200n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269456
PNG
((E)-3-(4-((2-(2-(1- fluoroethyl)phenyl)-6- hydroxy...)
Show SMILES CC(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H19FO4S/c1-15(26)19-4-2-3-5-20(19)25-24(21-12-9-17(27)14-22(21)31-25)30-18-10-6-16(7-11-18)8-13-23(28)29/h2-15,27H,1H3,(H,28,29)/b13-8+
PDB

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n/an/a 0.300n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269432
PNG
((E)-3-(4-((2-(2- cyclopentylphenyl)-6- hydroxybenz...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C2CCCC2)cc1
Show InChI InChI=1S/C28H24O4S/c29-20-12-15-24-25(17-20)33-28(23-8-4-3-7-22(23)19-5-1-2-6-19)27(24)32-21-13-9-18(10-14-21)11-16-26(30)31/h3-4,7-17,19,29H,1-2,5-6H2,(H,30,31)/b16-11+
PDB

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n/an/a 0.400n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269308
PNG
((E)-3-(4-((6-hydroxy-2- (2-isopropylphenyl)- benzo...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H22O4S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-10-18(27)15-23(22)31-26)30-19-11-7-17(8-12-19)9-14-24(28)29/h3-16,27H,1-2H3,(H,28,29)/b14-9+
PDB

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n/an/a 0.400n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269434
PNG
((E)-3-(4-((2-(2- cyclobutylphenyl)-6- hydroxybenzo...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C2CCC2)cc1
Show InChI InChI=1S/C27H22O4S/c28-19-11-14-23-24(16-19)32-27(22-7-2-1-6-21(22)18-4-3-5-18)26(23)31-20-12-8-17(9-13-20)10-15-25(29)30/h1-2,6-16,18,28H,3-5H2,(H,29,30)/b15-10+
PDB

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n/an/a 0.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269455
PNG
((E)-3-(4-((2-(4-fluoro- 2-isopropylphenyl)-6- hydr...)
Show SMILES CC(C)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H21FO4S/c1-15(2)22-13-17(27)6-10-20(22)26-25(21-11-7-18(28)14-23(21)32-26)31-19-8-3-16(4-9-19)5-12-24(29)30/h3-15,28H,1-2H3,(H,29,30)/b12-5+
PDB

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n/an/a 0.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269447
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-methyl-1,3,...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\c2nnc(C)o2)cc1
Show InChI InChI=1S/C28H24N2O3S/c1-17(2)22-6-4-5-7-23(22)28-27(24-14-11-20(31)16-25(24)34-28)33-21-12-8-19(9-13-21)10-15-26-30-29-18(3)32-26/h4-17,31H,1-3H3/b15-10+
PDB

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n/an/a 0.600n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269457
PNG
((E)-3-(4-((6-hydroxy-2- (2- (trifluoromethoxy)phen...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2OC(F)(F)F)cc1
Show InChI InChI=1S/C24H15F3O5S/c25-24(26,27)32-19-4-2-1-3-17(19)23-22(18-11-8-15(28)13-20(18)33-23)31-16-9-5-14(6-10-16)7-12-21(29)30/h1-13,28H,(H,29,30)/b12-7+
PDB

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n/an/a 0.600n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269354
PNG
((E)-3-(4-((6-hydroxy-2- (2-(trifluoromethyl)- phen...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C24H15F3O4S/c25-24(26,27)19-4-2-1-3-17(19)23-22(18-11-8-15(28)13-20(18)32-23)31-16-9-5-14(6-10-16)7-12-21(29)30/h1-13,28H,(H,29,30)/b12-7+
PDB

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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269399
PNG
(US10058534, 54)
Show SMILES Cn1nnnc1\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(O)cc2)cc1
Show InChI InChI=1S/C24H18N4O3S/c1-28-22(25-26-27-28)13-4-15-2-10-19(11-3-15)31-23-20-12-9-18(30)14-21(20)32-24(23)16-5-7-17(29)8-6-16/h2-14,29-30H,1H3/b13-4+
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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The ER transcription assay is a reporter assay that is based on the ability of ER to induce transcription from a luciferase reporter gene containing ...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269364
PNG
((E)-3-(4-((2-(2- ethylphenyl)-6- hydroxybenzo[b] t...)
Show SMILES CCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H20O4S/c1-2-17-5-3-4-6-20(17)25-24(21-13-10-18(26)15-22(21)30-25)29-19-11-7-16(8-12-19)9-14-23(27)28/h3-15,26H,2H2,1H3,(H,27,28)/b14-9+
PDB

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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269357
PNG
((E)-3-(4-((2-(2,4- bis(trifluoromethyl) phenyl)-6-...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(cc2C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C25H14F6O4S/c26-24(27,28)14-4-8-17(19(11-14)25(29,30)31)23-22(18-9-5-15(32)12-20(18)36-23)35-16-6-1-13(2-7-16)3-10-21(33)34/h1-12,32H,(H,33,34)/b10-3+
PDB

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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269377
PNG
(US10058534, 31)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(=O)NCCC(F)(F)F)cc1
Show InChI InChI=1S/C26H20F3NO4S/c27-26(28,29)13-14-30-23(33)12-3-16-1-9-20(10-2-16)34-24-21-11-8-19(32)15-22(21)35-25(24)17-4-6-18(31)7-5-17/h1-12,15,31-32H,13-14H2,(H,30,33)/b12-3+
PDB

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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269363
PNG
((E)-3-(4-((2-(4-fluoro- 2-(trifluoromethyl)- pheny...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(F)cc2C(F)(F)F)cc1
Show InChI InChI=1S/C24H14F4O4S/c25-14-4-8-17(19(11-14)24(26,27)28)23-22(18-9-5-15(29)12-20(18)33-23)32-16-6-1-13(2-7-16)3-10-21(30)31/h1-12,29H,(H,30,31)/b10-3+
PDB

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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269366
PNG
((E)-3-(4-((2-(2-(tert- butyl)phenyl)-6- hydroxyben...)
Show SMILES CC(C)(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24O4S/c1-27(2,3)22-7-5-4-6-20(22)26-25(21-14-11-18(28)16-23(21)32-26)31-19-12-8-17(9-13-19)10-15-24(29)30/h4-16,28H,1-3H3,(H,29,30)/b15-10+
PDB

UniProtKB/SwissProt

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n/an/a 1n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269468
PNG
((E)-3-(4-((6-hydroxy-2- (2-(oxetan-3- yl)phenyl)be...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C2COC2)cc1
Show InChI InChI=1S/C26H20O5S/c27-18-8-11-22-23(13-18)32-26(21-4-2-1-3-20(21)17-14-30-15-17)25(22)31-19-9-5-16(6-10-19)7-12-24(28)29/h1-13,17,27H,14-15H2,(H,28,29)/b12-7+
PDB

UniProtKB/SwissProt

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UniChem
n/an/a 1.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269450
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-methyl-4H-1...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\c2nnc(C)[nH]2)cc1
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n/an/a 1.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269447
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-methyl-1,3,...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\c2nnc(C)o2)cc1
Show InChI InChI=1S/C28H24N2O3S/c1-17(2)22-6-4-5-7-23(22)28-27(24-14-11-20(31)16-25(24)34-28)33-21-12-8-19(9-13-21)10-15-26-30-29-18(3)32-26/h4-17,31H,1-3H3/b15-10+
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n/an/a 1.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The ER transcription assay is a reporter assay that is based on the ability of ER to induce transcription from a luciferase reporter gene containing ...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269435
PNG
((E)-3-(4-((2-(3-fluoro- 2- (trifluoromethyl) pheny...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2cccc(F)c2C(F)(F)F)cc1
Show InChI InChI=1S/C24H14F4O4S/c25-18-3-1-2-17(21(18)24(26,27)28)23-22(16-10-7-14(29)12-19(16)33-23)32-15-8-4-13(5-9-15)6-11-20(30)31/h1-12,29H,(H,30,31)/b11-6+
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n/an/a 1.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269469
PNG
((E)-3-(4-((6-hydroxy-2- (2-isopropyl-6- methylphen...)
Show SMILES CC(C)c1cccc(C)c1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24O4S/c1-16(2)21-6-4-5-17(3)25(21)27-26(22-13-10-19(28)15-23(22)32-27)31-20-11-7-18(8-12-20)9-14-24(29)30/h4-16,28H,1-3H3,(H,29,30)/b14-9+
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269422
PNG
((E)-3-(4-((2-(2- ((dimethylamino)methyl) phenyl)-6...)
Show SMILES CN(C)Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H23NO4S/c1-27(2)16-18-5-3-4-6-21(18)26-25(22-13-10-19(28)15-23(22)32-26)31-20-11-7-17(8-12-20)9-14-24(29)30/h3-15,28H,16H2,1-2H3,(H,29,30)/b14-9+
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n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269438
PNG
(3-(4-((6-hydroxy-2-(2- isopropylphenyl)benzo [b]th...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(CCC(O)=O)cc1
Show InChI InChI=1S/C26H24O4S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-10-18(27)15-23(22)31-26)30-19-11-7-17(8-12-19)9-14-24(28)29/h3-8,10-13,15-16,27H,9,14H2,1-2H3,(H,28,29)
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n/an/a 1.60n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269441
PNG
((E)-3-(4-((6-hydroxy-2- (2-((2-methyl-2H- tetrazol...)
Show SMILES Cn1nnc(Cc2ccccc2-c2sc3cc(O)ccc3c2Oc2ccc(\C=C\C(O)=O)cc2)n1
Show InChI InChI=1S/C26H20N4O4S/c1-30-28-23(27-29-30)14-17-4-2-3-5-20(17)26-25(21-12-9-18(31)15-22(21)35-26)34-19-10-6-16(7-11-19)8-13-24(32)33/h2-13,15,31H,14H2,1H3,(H,32,33)/b13-8+
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n/an/a 1.70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269440
PNG
((E)-3-(4-((2-(5-fluoro- 2- (trifluoromethyl) pheny...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2cc(F)ccc2C(F)(F)F)cc1
Show InChI InChI=1S/C24H14F4O4S/c25-14-4-9-19(24(26,27)28)18(11-14)23-22(17-8-5-15(29)12-20(17)33-23)32-16-6-1-13(2-7-16)3-10-21(30)31/h1-12,29H,(H,30,31)/b10-3+
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n/an/a 1.80n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269359
PNG
((E)-3-(4-((2-(2,3- dimethylphenyl)-6- hydroxybenzo...)
Show SMILES Cc1cccc(-c2sc3cc(O)ccc3c2Oc2ccc(\C=C\C(O)=O)cc2)c1C
Show InChI InChI=1S/C25H20O4S/c1-15-4-3-5-20(16(15)2)25-24(21-12-9-18(26)14-22(21)30-25)29-19-10-6-17(7-11-19)8-13-23(27)28/h3-14,26H,1-2H3,(H,27,28)/b13-8+
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n/an/a 2n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269458
PNG
((E)-2-(4-((6-hydroxy-2- (2- isopropylphenyl)benzo ...)
Show SMILES CC\C(=C/c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(C)C)cc1)C(O)=O
Show InChI InChI=1S/C28H26O4S/c1-4-19(28(30)31)15-18-9-12-21(13-10-18)32-26-24-14-11-20(29)16-25(24)33-27(26)23-8-6-5-7-22(23)17(2)3/h5-17,29H,4H2,1-3H3,(H,30,31)/b19-15+
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n/an/a 2.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269463
PNG
((E)-3-(4-((6-hydroxy-2- (2- isopropylphenyl)benzo ...)
Show SMILES CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Nc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H23NO3S/c1-16(2)20-5-3-4-6-21(20)26-25(22-13-12-19(28)15-23(22)31-26)27-18-10-7-17(8-11-18)9-14-24(29)30/h3-16,27-28H,1-2H3,(H,29,30)/b14-9+
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n/an/a 2.80n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269400
PNG
((E)-2-(4- hydroxyphenyl)-3-(4- (2-(2-methyl-2H- te...)
Show SMILES Cn1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccc(O)cc3)cc2)n1
Show InChI InChI=1S/C24H18N4O3S/c1-28-26-22(25-27-28)13-4-15-2-10-19(11-3-15)31-23-20-12-9-18(30)14-21(20)32-24(23)16-5-7-17(29)8-6-16/h2-14,29-30H,1H3/b13-4+
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The ER transcription assay is a reporter assay that is based on the ability of ER to induce transcription from a luciferase reporter gene containing ...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269425
PNG
(US10058534, 80)
Show SMILES COCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C25H20O5S/c1-29-15-17-4-2-3-5-20(17)25-24(21-12-9-18(26)14-22(21)31-25)30-19-10-6-16(7-11-19)8-13-23(27)28/h2-14,26H,15H2,1H3,(H,27,28)/b13-8+
PDB

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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269448
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-propyl-1,3,...)
Show SMILES CCCc1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccccc3C(C)C)cc2)o1
Show InChI InChI=1S/C30H28N2O3S/c1-4-7-27-31-32-28(35-27)17-12-20-10-14-22(15-11-20)34-29-25-16-13-21(33)18-26(25)36-30(29)24-9-6-5-8-23(24)19(2)3/h5-6,8-19,33H,4,7H2,1-3H3/b17-12+
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n/an/a 3.30n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269320
PNG
((E)-3-(4-((6-hydroxy-2- (o-tolyl)benzo- [b]thiophe...)
Show SMILES Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C24H18O4S/c1-15-4-2-3-5-19(15)24-23(20-12-9-17(25)14-21(20)29-24)28-18-10-6-16(7-11-18)8-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-8+
PDB

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n/an/a 4n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269358
PNG
((E)-3-(4-((2-(4-fluoro- 2-methylphenyl)-6- hydroxy...)
Show SMILES Cc1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C24H17FO4S/c1-14-12-16(25)5-9-19(14)24-23(20-10-6-17(26)13-21(20)30-24)29-18-7-2-15(3-8-18)4-11-22(27)28/h2-13,26H,1H3,(H,27,28)/b11-4+
PDB

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n/an/a 4n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269452
PNG
((E)-2-(2- isopropylphenyl)-3-(4- (2-(5-propyl-4H-1...)
Show SMILES CCCc1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccccc3C(C)C)cc2)[nH]1
PDB

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n/an/a 4n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269451
PNG
((E)-3-(4-(2-(4,5- dimethyl-4H-1,2,4- triazol-3- yl...)
Show SMILES Cc1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccc(F)cc3C)cc2)n1C
Show InChI InChI=1S/C27H22FN3O2S/c1-16-14-19(28)7-11-22(16)27-26(23-12-8-20(32)15-24(23)34-27)33-21-9-4-18(5-10-21)6-13-25-30-29-17(2)31(25)3/h4-15,32H,1-3H3/b13-6+
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n/an/a 4.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269446
PNG
((E)-3-(4-((7-fluoro-6- hydroxy-2-(2- isopropylphen...)
Show SMILES CC(C)c1ccccc1-c1sc2c(F)c(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C26H21FO4S/c1-15(2)18-5-3-4-6-19(18)26-24(20-12-13-21(28)23(27)25(20)32-26)31-17-10-7-16(8-11-17)9-14-22(29)30/h3-15,28H,1-2H3,(H,29,30)/b14-9+
PDB

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n/an/a 4.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The ER transcription assay is a reporter assay that is based on the ability of ER to induce transcription from a luciferase reporter gene containing ...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269424
PNG
(US10058534, 79)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C(F)F)cc1
Show InChI InChI=1S/C24H16F2O4S/c25-24(26)18-4-2-1-3-17(18)23-22(19-11-8-15(27)13-20(19)31-23)30-16-9-5-14(6-10-16)7-12-21(28)29/h1-13,24,27H,(H,28,29)/b12-7+
PDB

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n/an/a 4.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269472
PNG
((E)-3-(4-((2-(2- cyclopropylphenyl)-6- hydroxybenz...)
Show SMILES OC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccccc2C2CC2)cc1
Show InChI InChI=1S/C26H20O4S/c27-18-10-13-22-23(15-18)31-26(21-4-2-1-3-20(21)17-8-9-17)25(22)30-19-11-5-16(6-12-19)7-14-24(28)29/h1-7,10-15,17,27H,8-9H2,(H,28,29)/b14-7+
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n/an/a 4.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269391
PNG
(US10058534, 46)
Show SMILES Cc1nnc(\C=C\c2ccc(Oc3c(sc4cc(O)ccc34)-c3ccc(F)cc3C)cc2)o1
Show InChI InChI=1S/C26H19FN2O3S/c1-15-13-18(27)6-10-21(15)26-25(22-11-7-19(30)14-23(22)33-26)32-20-8-3-17(4-9-20)5-12-24-29-28-16(2)31-24/h3-14,30H,1-2H3/b12-5+
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n/an/a 5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269356
PNG
((E)-3-(4-((6-hydroxy-2- (2-methyl-4- (trifluoromet...)
Show SMILES Cc1cc(ccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1)C(F)(F)F
Show InChI InChI=1S/C25H17F3O4S/c1-14-12-16(25(26,27)28)5-9-19(14)24-23(20-10-6-17(29)13-21(20)33-24)32-18-7-2-15(3-8-18)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+
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n/an/a 5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269465
PNG
((E)-4-(4-((2-(4-fluoro- 2- (trifluoromethyl) pheny...)
Show SMILES CC(=O)\C=C\c1ccc(Oc2c(sc3cc(O)ccc23)-c2ccc(F)cc2C(F)(F)F)cc1
Show InChI InChI=1S/C25H16F4O3S/c1-14(30)2-3-15-4-8-18(9-5-15)32-23-20-11-7-17(31)13-22(20)33-24(23)19-10-6-16(26)12-21(19)25(27,28)29/h2-13,31H,1H3/b3-2+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
n/an/a 5.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The ER transcription assay is a reporter assay that is based on the ability of ER to induce transcription from a luciferase reporter gene containing ...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269475
PNG
((E)-3-(4-((2-(2,6- diethylphenyl)-6- hydroxybenzo[...)
Show SMILES CCc1cccc(CC)c1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C27H24O4S/c1-3-18-6-5-7-19(4-2)25(18)27-26(22-14-11-20(28)16-23(22)32-27)31-21-12-8-17(9-13-21)10-15-24(29)30/h5-16,28H,3-4H2,1-2H3,(H,29,30)/b15-10+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
n/an/a 5.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269481
PNG
((E)-3-(4-((2-(2- isopropylphenyl)-6- (propionyloxy...)
Show SMILES CCC(=O)Oc1ccc2c(Oc3ccc(\C=C\C(O)=O)cc3)c(sc2c1)-c1ccccc1C(C)C
Show InChI InChI=1S/C29H26O5S/c1-4-27(32)33-21-14-15-24-25(17-21)35-29(23-8-6-5-7-22(23)18(2)3)28(24)34-20-12-9-19(10-13-20)11-16-26(30)31/h5-18H,4H2,1-3H3,(H,30,31)/b16-11+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
n/an/a 5.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
The ER transcription assay is a reporter assay that is based on the ability of ER to induce transcription from a luciferase reporter gene containing ...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269460
PNG
((E)-3-(4-((6-hydroxy-2- (4-isopropyloxazol-5- yl)b...)
Show SMILES CC(C)c1ncoc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C23H19NO5S/c1-13(2)20-22(28-12-24-20)23-21(17-9-6-15(25)11-18(17)30-23)29-16-7-3-14(4-8-16)5-10-19(26)27/h3-13,25H,1-2H3,(H,26,27)/b10-5+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
n/an/a 5.30n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM269445
PNG
((E)-3-(4-((6-hydroxy-2- (2-methylpyridin-3- yl)ben...)
Show SMILES Cc1ncccc1-c1sc2cc(O)ccc2c1Oc1ccc(\C=C\C(O)=O)cc1
Show InChI InChI=1S/C23H17NO4S/c1-14-18(3-2-12-24-14)23-22(19-10-7-16(25)13-20(19)29-23)28-17-8-4-15(5-9-17)6-11-21(26)27/h2-13,25H,1H3,(H,26,27)/b11-6+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
n/an/a 5.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco...


US Patent US10058534 (2018)

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