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Compile Data Set for Download or QSAR

Found 81 hits of ic50 data for polymerid = 406   
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
Large envelope protein


(Hepatitis B virus)
BDBM246811
PNG
(US10053461, 2 | US10093673, Compound 1.2 | cis-10-...)
Show SMILES COCCCOc1cc2[C@@H]3CCC(C)(C)[C@@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C24H29NO6/c1-24(2)7-6-14-15-10-21(31-9-5-8-29-3)20(30-4)11-16(15)18-12-19(26)17(23(27)28)13-25(18)22(14)24/h10-14,22H,5-9H2,1-4H3,(H,27,28)/t14-,22+/m0/s1
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246831
PNG
(Cis-11-((6-hydroxyhexyl)oxy)-10-methoxy-3,3-dimeth...)
Show SMILES COc1cc-2c(cc1OCCCCCCO)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C26H33NO6/c1-26(2)9-8-16-17-12-23(33-11-7-5-4-6-10-28)22(32-3)13-18(17)20-14-21(29)19(25(30)31)15-27(20)24(16)26/h12-16,24,28H,4-11H2,1-3H3,(H,30,31)/t16-,24+/m1/s1
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246819
PNG
(Cis-11-(cyclopropylmethoxy)-10-methoxy-3,3-dimethy...)
Show SMILES COc1cc-2c(cc1OCC1CC1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C24H27NO5/c1-24(2)7-6-14-15-8-21(30-12-13-4-5-13)20(29-3)9-16(15)18-10-19(26)17(23(27)28)11-25(18)22(14)24/h8-11,13-14,22H,4-7,12H2,1-3H3,(H,27,28)/t14-,22+/m1/s1
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246818
PNG
(Cis-11-isobutoxy-10-methoxy-3,3-dimethyl-7-oxo-1,2...)
Show SMILES COc1cc-2c(cc1OCC(C)C)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C24H29NO5/c1-13(2)12-30-21-8-15-14-6-7-24(3,4)22(14)25-11-17(23(27)28)19(26)10-18(25)16(15)9-20(21)29-5/h8-11,13-14,22H,6-7,12H2,1-5H3,(H,27,28)/t14-,22+/m1/s1
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n/an/a 1n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246850
PNG
(Cis-10-methoxy-3,3-dimethyl-7-oxo-11-(pyrrolidin-1...)
Show SMILES COc1cc-2c(cc1N1CCCC1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C24H28N2O4/c1-24(2)7-6-14-15-10-19(25-8-4-5-9-25)21(30-3)11-16(15)18-12-20(27)17(23(28)29)13-26(18)22(14)24/h10-14,22H,4-9H2,1-3H3,(H,28,29)/t14-,22+/m1/s1
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n/an/a<1.60n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246832
PNG
(Cis-11-((6-((tert-butoxycarbonyl)amino)hexyl)oxy)-...)
Show SMILES COc1cc-2c(cc1OCCCCCCNC(=O)OC(C)(C)C)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C31H42N2O7/c1-30(2,3)40-29(37)32-13-9-7-8-10-14-39-26-15-20-19-11-12-31(4,5)27(19)33-18-22(28(35)36)24(34)17-23(33)21(20)16-25(26)38-6/h15-19,27H,7-14H2,1-6H3,(H,32,37)(H,35,36)/t19-,27+/m1/s1
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246829
PNG
(Cis-10-methoxy-3,3-dimethyl-11-(3-(methylthio)prop...)
Show SMILES COc1cc-2c(cc1OCCCSC)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C24H29NO5S/c1-24(2)7-6-14-15-10-21(30-8-5-9-31-4)20(29-3)11-16(15)18-12-19(26)17(23(27)28)13-25(18)22(14)24/h10-14,22H,5-9H2,1-4H3,(H,27,28)/t14-,22+/m1/s1
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246835
PNG
(Cis-10-methoxy-3,3-dimethyl-11-((6-(methylsulfonam...)
Show SMILES COc1cc-2c(cc1OCCCCCCNS(C)(=O)=O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C27H36N2O7S/c1-27(2)10-9-17-18-13-24(36-12-8-6-5-7-11-28-37(4,33)34)23(35-3)14-19(18)21-15-22(30)20(26(31)32)16-29(21)25(17)27/h13-17,25,28H,5-12H2,1-4H3,(H,31,32)/t17-,25+/m1/s1
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289745
PNG
(US10093671, Example 14)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(C)C
Show InChI InChI=1S/C23H23NO5S/c1-13(2)12-29-21-8-14-7-18(22-5-4-6-30-22)24-11-16(23(26)27)19(25)10-17(24)15(14)9-20(21)28-3/h4-6,8-11,13,18H,7,12H2,1-3H3,(H,26,27)
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289746
PNG
(US10093671, Example 15)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC1CC1
Show InChI InChI=1S/C23H21NO5S/c1-28-20-9-15-14(8-21(20)29-12-13-4-5-13)7-18(22-3-2-6-30-22)24-11-16(23(26)27)19(25)10-17(15)24/h2-3,6,8-11,13,18H,4-5,7,12H2,1H3,(H,26,27)
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n/an/a 2n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246837
PNG
(US10053461, 28 | cis-13-chloro-12-(3-methoxypropox...)
Show SMILES COCCCOc1cc2[C@H]3CCCCC[C@@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1Cl
Show InChI InChI=1S/C23H26ClNO5/c1-29-8-5-9-30-22-11-15-14-6-3-2-4-7-19(14)25-13-17(23(27)28)21(26)12-20(25)16(15)10-18(22)24/h10-14,19H,2-9H2,1H3,(H,27,28)/t14-,19+/m1/s1
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289758
PNG
(US10093671, Example 27)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(F)(F)F
Show InChI InChI=1S/C21H16F3NO5S/c1-29-17-7-12-11(6-18(17)30-10-21(22,23)24)5-15(19-3-2-4-31-19)25-9-13(20(27)28)16(26)8-14(12)25/h2-4,6-9,15H,5,10H2,1H3,(H,27,28)
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289734
PNG
(US10093671, Example 3)
Show SMILES COCCCOc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C23H23NO6S/c1-28-6-4-7-30-21-10-14-9-18(22-5-3-8-31-22)24-13-16(23(26)27)19(25)12-17(24)15(14)11-20(21)29-2/h3,5,8,10-13,18H,4,6-7,9H2,1-2H3,(H,26,27)
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246823
PNG
(Cis-11-(3-hydroxy-2,2-dimethylpropoxy)-10-methoxy-...)
Show SMILES COc1cc-2c(cc1OCC(C)(C)CO)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C25H31NO6/c1-24(2,12-27)13-32-21-8-15-14-6-7-25(3,4)22(14)26-11-17(23(29)30)19(28)10-18(26)16(15)9-20(21)31-5/h8-11,14,22,27H,6-7,12-13H2,1-5H3,(H,29,30)/t14-,22+/m1/s1
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246812
PNG
(Cis-11-(benzyloxy)-10-methoxy-3,3-dimethyl-7-oxo-1...)
Show SMILES COc1cc-2c(cc1OCc1ccccc1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C27H27NO5/c1-27(2)10-9-17-18-11-24(33-15-16-7-5-4-6-8-16)23(32-3)12-19(18)21-13-22(29)20(26(30)31)14-28(21)25(17)27/h4-8,11-14,17,25H,9-10,15H2,1-3H3,(H,30,31)/t17-,25+/m1/s1
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246817
PNG
(Cis-10-methoxy-3,3-dimethyl-7-oxo-11-(2,2,2-triflu...)
Show SMILES COc1cc-2c(cc1OCC(F)(F)F)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C22H22F3NO5/c1-21(2)5-4-11-12-6-18(31-10-22(23,24)25)17(30-3)7-13(12)15-8-16(27)14(20(28)29)9-26(15)19(11)21/h6-9,11,19H,4-5,10H2,1-3H3,(H,28,29)/t11-,19+/m1/s1
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289767
PNG
(US10093671, Example 36)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1N1CCCC1
Show InChI InChI=1S/C23H22N2O4S/c1-29-21-11-15-14(9-18(21)24-6-2-3-7-24)10-19(22-5-4-8-30-22)25-13-16(23(27)28)20(26)12-17(15)25/h4-5,8-9,11-13,19H,2-3,6-7,10H2,1H3,(H,27,28)
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289756
PNG
(US10093671, Example 25)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCO
Show InChI InChI=1S/C25H27NO6S/c1-31-22-13-17-16(12-23(22)32-9-5-3-2-4-8-27)11-20(24-7-6-10-33-24)26-15-18(25(29)30)21(28)14-19(17)26/h6-7,10,12-15,20,27H,2-5,8-9,11H2,1H3,(H,29,30)
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246812
PNG
(Cis-11-(benzyloxy)-10-methoxy-3,3-dimethyl-7-oxo-1...)
Show SMILES COc1cc-2c(cc1OCc1ccccc1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C27H27NO5/c1-27(2)10-9-17-18-11-24(33-15-16-7-5-4-6-8-16)23(32-3)12-19(18)21-13-22(29)20(26(30)31)14-28(21)25(17)27/h4-8,11-14,17,25H,9-10,15H2,1-3H3,(H,30,31)/t17-,25+/m1/s1
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n/an/a 3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246821
PNG
(Cis-11-(3-cyanopropoxy)-10-methoxy-3,3-dimethyl-7-...)
Show SMILES COc1cc-2c(cc1OCCCC#N)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C24H26N2O5/c1-24(2)7-6-14-15-10-21(31-9-5-4-8-25)20(30-3)11-16(15)18-12-19(27)17(23(28)29)13-26(18)22(14)24/h10-14,22H,4-7,9H2,1-3H3,(H,28,29)/t14-,22+/m1/s1
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n/an/a 4n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246820
PNG
(Cis-10-methoxy-11-(2-methoxyethoxy)-3,3-dimethyl-7...)
Show SMILES COCCOc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C23H27NO6/c1-23(2)6-5-13-14-9-20(30-8-7-28-3)19(29-4)10-15(14)17-11-18(25)16(22(26)27)12-24(17)21(13)23/h9-13,21H,5-8H2,1-4H3,(H,26,27)/t13-,21+/m1/s1
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n/an/a 4n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289762
PNG
(US10093671, Example 31)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCSC
Show InChI InChI=1S/C23H23NO5S2/c1-28-20-11-15-14(10-21(20)29-6-4-7-30-2)9-18(22-5-3-8-31-22)24-13-16(23(26)27)19(25)12-17(15)24/h3,5,8,10-13,18H,4,6-7,9H2,1-2H3,(H,26,27)
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n/an/a 4n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289757
PNG
(US10093671, Example 26)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(C)(C)CO
Show InChI InChI=1S/C24H25NO6S/c1-24(2,12-26)13-31-21-8-14-7-18(22-5-4-6-32-22)25-11-16(23(28)29)19(27)10-17(25)15(14)9-20(21)30-3/h4-6,8-11,18,26H,7,12-13H2,1-3H3,(H,28,29)
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n/an/a 4n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289750
PNG
(US10093671, Example 19)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCC[N+]#[C-]
Show InChI InChI=1S/C23H20N2O5S/c1-24-6-4-7-30-21-10-14-9-18(22-5-3-8-31-22)25-13-16(23(27)28)19(26)12-17(25)15(14)11-20(21)29-2/h3,5,8,10-13,18H,4,6-7,9H2,2H3,(H,27,28)
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n/an/a 5n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246822
PNG
(Cis-11-(3-hydroxypropoxy)-10-methoxy-3,3-dimethyl-...)
Show SMILES COc1cc-2c(cc1OCCCO)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C23H27NO6/c1-23(2)6-5-13-14-9-20(30-8-4-7-25)19(29-3)10-15(14)17-11-18(26)16(22(27)28)12-24(17)21(13)23/h9-13,21,25H,4-8H2,1-3H3,(H,27,28)/t13-,21+/m1/s1
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n/an/a 5n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246816
PNG
(Cis-10,11-dimethoxy-3,3-dimethyl-7-oxo-1,2,3,3a,7,...)
Show SMILES COc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C21H23NO5/c1-21(2)6-5-11-12-7-17(26-3)18(27-4)8-13(12)15-9-16(23)14(20(24)25)10-22(15)19(11)21/h7-11,19H,5-6H2,1-4H3,(H,24,25)/t11-,19+/m1/s1
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n/an/a 5n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289743
PNG
(US10093671, Example 12)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCc1ccccc1
Show InChI InChI=1S/C26H21NO5S/c1-31-23-12-18-17(11-24(23)32-15-16-6-3-2-4-7-16)10-21(25-8-5-9-33-25)27-14-19(26(29)30)22(28)13-20(18)27/h2-9,11-14,21H,10,15H2,1H3,(H,29,30)
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n/an/a 5n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289752
PNG
(US10093671, Example 21)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C30H36N2O7S/c1-30(2,3)39-29(36)31-11-7-5-6-8-12-38-26-15-19-14-23(27-10-9-13-40-27)32-18-21(28(34)35)24(33)17-22(32)20(19)16-25(26)37-4/h9-10,13,15-18,23H,5-8,11-12,14H2,1-4H3,(H,31,36)(H,34,35)
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n/an/a 6n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246824
PNG
(Cis-10-methoxy-3,3-dimethyl-11-(3-morpholinopropox...)
Show SMILES COc1cc-2c(cc1OCCCN1CCOCC1)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C27H34N2O6/c1-27(2)6-5-17-18-13-24(35-10-4-7-28-8-11-34-12-9-28)23(33-3)14-19(18)21-15-22(30)20(26(31)32)16-29(21)25(17)27/h13-17,25H,4-12H2,1-3H3,(H,31,32)/t17-,25+/m1/s1
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n/an/a 6n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289744
PNG
(US10093671, Example 13)
Show SMILES COc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C20H17NO5S/c1-25-17-7-11-6-15(19-4-3-5-27-19)21-10-13(20(23)24)16(22)9-14(21)12(11)8-18(17)26-2/h3-5,7-10,15H,6H2,1-2H3,(H,23,24)
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n/an/a 6n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246834
PNG
(Cis-11-((6-acetamidohexyl)oxy)-10-methoxy-3,3-dime...)
Show SMILES COc1cc-2c(cc1OCCCCCCNC(C)=O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C28H36N2O6/c1-17(31)29-11-7-5-6-8-12-36-25-13-19-18-9-10-28(2,3)26(18)30-16-21(27(33)34)23(32)15-22(30)20(19)14-24(25)35-4/h13-16,18,26H,5-12H2,1-4H3,(H,29,31)(H,33,34)/t18-,26+/m1/s1
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n/an/a 6n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289738
PNG
(US10093671, Example 7)
Show SMILES COCCCOc1cc2CC(c3cc(C)cs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C24H25NO6S/c1-14-7-23(32-13-14)19-8-15-9-22(31-6-4-5-29-2)21(30-3)10-16(15)18-11-20(26)17(24(27)28)12-25(18)19/h7,9-13,19H,4-6,8H2,1-3H3,(H,27,28)
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n/an/a 9n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289747
PNG
(US10093671, Example 16)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCn1cccn1
Show InChI InChI=1S/C25H23N3O5S/c1-32-22-13-17-16(12-23(22)33-9-4-8-27-7-3-6-26-27)11-20(24-5-2-10-34-24)28-15-18(25(30)31)21(29)14-19(17)28/h2-3,5-7,10,12-15,20H,4,8-9,11H2,1H3,(H,30,31)
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n/an/a 9n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246827
PNG
(Cis-11-(4-ethoxy-4-oxobutoxy)-10-methoxy-3,3-dimet...)
Show SMILES CCOC(=O)CCCOc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C26H31NO7/c1-5-33-23(29)7-6-10-34-22-11-16-15-8-9-26(2,3)24(15)27-14-18(25(30)31)20(28)13-19(27)17(16)12-21(22)32-4/h11-15,24H,5-10H2,1-4H3,(H,30,31)/t15-,24+/m1/s1
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289755
PNG
(US10093671, Example 24)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCNS(C)(=O)=O
Show InChI InChI=1S/C26H30N2O7S2/c1-34-23-14-18-17(13-24(23)35-10-6-4-3-5-9-27-37(2,32)33)12-21(25-8-7-11-36-25)28-16-19(26(30)31)22(29)15-20(18)28/h7-8,11,13-16,21,27H,3-6,9-10,12H2,1-2H3,(H,30,31)
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289741
PNG
(US10093671, Example 10)
Show SMILES COCCCOc1cc2CC(c3ccccc3C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C26H27NO6/c1-16-7-4-5-8-18(16)21-11-17-12-25(33-10-6-9-31-2)24(32-3)13-19(17)22-14-23(28)20(26(29)30)15-27(21)22/h4-5,7-8,12-15,21H,6,9-11H2,1-3H3,(H,29,30)
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289759
PNG
(US10093671, Example 28)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCN1CCOCC1
Show InChI InChI=1S/C26H28N2O6S/c1-32-23-14-18-17(13-24(23)34-8-3-5-27-6-9-33-10-7-27)12-21(25-4-2-11-35-25)28-16-19(26(30)31)22(29)15-20(18)28/h2,4,11,13-16,21H,3,5-10,12H2,1H3,(H,30,31)
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246810
PNG
(US10053461, 1 | US10093673, Compound rac-2 | trans...)
Show SMILES COCCCOc1cc2[C@@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C24H29NO6/c1-24(2)7-6-14-15-10-21(31-9-5-8-29-3)20(30-4)11-16(15)18-12-19(26)17(23(27)28)13-25(18)22(14)24/h10-14,22H,5-9H2,1-4H3,(H,27,28)/t14-,22-/m0/s1
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289733
PNG
(US10093671, Example 2)
Show SMILES COCCCOc1cc2CC(c3ccsc3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C23H23NO6S/c1-28-5-3-6-30-22-9-15-8-18(14-4-7-31-13-14)24-12-17(23(26)27)20(25)11-19(24)16(15)10-21(22)29-2/h4,7,9-13,18H,3,5-6,8H2,1-2H3,(H,26,27)
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n/an/a 10n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246830
PNG
(Cis-10-methoxy-3,3-dimethyl-11-(3-(methylsulfonyl)...)
Show SMILES COc1cc-2c(cc1OCCCS(C)(=O)=O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C24H29NO7S/c1-24(2)7-6-14-15-10-21(32-8-5-9-33(4,29)30)20(31-3)11-16(15)18-12-19(26)17(23(27)28)13-25(18)22(14)24/h10-14,22H,5-9H2,1-4H3,(H,27,28)/t14-,22+/m1/s1
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n/an/a 17n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289748
PNG
(US10093671, Example 17)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCO
Show InChI InChI=1S/C22H21NO6S/c1-28-19-10-14-13(9-20(19)29-6-3-5-24)8-17(21-4-2-7-30-21)23-12-15(22(26)27)18(25)11-16(14)23/h2,4,7,9-12,17,24H,3,5-6,8H2,1H3,(H,26,27)
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n/an/a 18n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289754
PNG
(US10093671, Example 23)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCNC(C)=O
Show InChI InChI=1S/C27H30N2O6S/c1-17(30)28-9-5-3-4-6-10-35-25-13-18-12-22(26-8-7-11-36-26)29-16-20(27(32)33)23(31)15-21(29)19(18)14-24(25)34-2/h7-8,11,13-16,22H,3-6,9-10,12H2,1-2H3,(H,28,30)(H,32,33)
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n/an/a 18n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246849
PNG
(Cis-10-methoxy-3,3-dimethyl-7-oxo-11-propyl-1,2,3,...)
Show SMILES CCCc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C23H27NO4/c1-5-6-13-9-15-14-7-8-23(2,3)21(14)24-12-17(22(26)27)19(25)11-18(24)16(15)10-20(13)28-4/h9-12,14,21H,5-8H2,1-4H3,(H,26,27)/t14-,21+/m1/s1
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n/an/a 19n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246836
PNG
(US10053461, 27 | trans-13-chloro-12-(3-methoxyprop...)
Show SMILES COCCCOc1cc2[C@@H]3CCCCC[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1Cl
Show InChI InChI=1S/C23H26ClNO5/c1-29-8-5-9-30-22-11-15-14-6-3-2-4-7-19(14)25-13-17(23(27)28)21(26)12-20(25)16(15)10-18(22)24/h10-14,19H,2-9H2,1H3,(H,27,28)/t14-,19+/m0/s1
UniProtKB/SwissProt

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US Patent
n/an/a 20n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246848
PNG
(Cis-10-methoxy-3,3,11-trimethyl-7-oxo-1,2,3,3a,7,1...)
Show SMILES CCc1cc2[C@H]3CCC(C)(C)[C@H]3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C22H25NO4/c1-5-12-8-14-13-6-7-22(2,3)20(13)23-11-16(21(25)26)18(24)10-17(23)15(14)9-19(12)27-4/h8-11,13,20H,5-7H2,1-4H3,(H,25,26)/t13-,20+/m1/s1
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n/an/a 20n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246833
PNG
(Cis-11-((6-aminohexyl)oxy)-10-methoxy-3,3-dimethyl...)
Show SMILES COc1cc-2c(cc1OCCCCCCN)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C26H34N2O5/c1-26(2)9-8-16-17-12-23(33-11-7-5-4-6-10-27)22(32-3)13-18(17)20-14-21(29)19(25(30)31)15-28(20)24(16)26/h12-16,24H,4-11,27H2,1-3H3,(H,30,31)/t16-,24+/m1/s1
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n/an/a 20n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289753
PNG
(US10093671, Example 22)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCCN
Show InChI InChI=1S/C25H28N2O5S/c1-31-22-13-17-16(12-23(22)32-9-5-3-2-4-8-26)11-20(24-7-6-10-33-24)27-15-18(25(29)30)21(28)14-19(17)27/h6-7,10,12-15,20H,2-5,8-9,11,26H2,1H3,(H,29,30)
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n/an/a 21n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289766
PNG
(US10093671, Example 35)
Show SMILES CCCc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C22H21NO4S/c1-3-5-13-8-14-9-18(21-6-4-7-28-21)23-12-16(22(25)26)19(24)11-17(23)15(14)10-20(13)27-2/h4,6-8,10-12,18H,3,5,9H2,1-2H3,(H,25,26)
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n/an/a 22n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289765
PNG
(US10093671, Example 34)
Show SMILES CCc1cc2CC(c3cccs3)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C21H19NO4S/c1-3-12-7-13-8-17(20-5-4-6-27-20)22-11-15(21(24)25)18(23)10-16(22)14(13)9-19(12)26-2/h4-7,9-11,17H,3,8H2,1-2H3,(H,24,25)
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n/an/a 24n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10093671 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM246826
PNG
(Cis-10-methoxy-3,3-dimethyl-7-oxo-11-(3-(2-oxopyrr...)
Show SMILES COc1cc-2c(cc1OCCCN1CCCC1=O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C27H32N2O6/c1-27(2)8-7-16-17-12-23(35-11-5-10-28-9-4-6-24(28)31)22(34-3)13-18(17)20-14-21(30)19(26(32)33)15-29(20)25(16)27/h12-16,25H,4-11H2,1-3H3,(H,32,33)/t16-,25+/m1/s1
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n/an/a 25n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells were seeded in duplicate into white, 96-well plates at 1.5104 cells/well. The cells were treated with a three-fold serial dilution ...


US Patent US10053461 (2018)

More data for this
Ligand-Target Pair
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