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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 399.4
BDBM289777
Wt: 355.3
BDBM246815
Wt: 369.4
BDBM246816
Wt: 411.4
BDBM246818
Wt: 409.4
BDBM246819
Wt: 413.4
BDBM246820
Wt: 353.4
BDBM246847
Wt: 367.4
BDBM246848
Wt: 381.4
BDBM246849
Wt: 408.4
BDBM246850
Wt: 367.4
BDBM289764
Wt: 381.4
BDBM289765
Wt: 395.4
BDBM289766
Wt: 367.4
BDBM289742
Wt: 383.4
BDBM289744
Displayed 1 to 15 (of 88 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 16 hits in this display   
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
BDBM289764
PNG
(US10093671, Example 33)
Show SMILES COc1cc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)cc1C
Show InChI InChI=1S/C20H17NO4S/c1-11-6-12-7-16(19-4-3-5-26-19)21-10-14(20(23)24)17(22)9-15(21)13(12)8-18(11)25-2/h3-6,8-10,16H,7H2,1-2H3,(H,23,24)
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n/an/a 35n/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)
BDBM246847
PNG
(Cis-10-methoxy-3,3,11-trimethyl-7-oxo-1,2,3,3a,7,1...)
Show SMILES COc1cc-2c(cc1C)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C21H23NO4/c1-11-7-13-12-5-6-21(2,3)19(12)22-10-15(20(24)25)17(23)9-16(22)14(13)8-18(11)26-4/h7-10,12,19H,5-6H2,1-4H3,(H,24,25)/t12-,19+/m1/s1
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n/an/a 36n/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)
BDBM246815
PNG
(Cis-11-hydroxy-10-methoxy-3,3-dimethyl-7-oxo-1,2,3...)
Show SMILES COc1cc-2c(cc1O)[C@H]1CCC(C)(C)[C@H]1n1cc(C(O)=O)c(=O)cc-21
Show InChI InChI=1S/C20H21NO5/c1-20(2)5-4-10-11-6-16(23)17(26-3)7-12(11)14-8-15(22)13(19(24)25)9-21(14)18(10)20/h6-10,18,23H,4-5H2,1-3H3,(H,24,25)/t10-,18+/m1/s1
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n/an/a 84n/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)
BDBM289742
PNG
(US10093671, Example 11)
Show SMILES COc1ccc-2c(CC(c3cccs3)n3cc(C(O)=O)c(=O)cc-23)c1C
Show InChI InChI=1S/C20H17NO4S/c1-11-13-8-16(19-4-3-7-26-19)21-10-14(20(23)24)17(22)9-15(21)12(13)5-6-18(11)25-2/h3-7,9-10,16H,8H2,1-2H3,(H,23,24)
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n/an/a 170n/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)
BDBM289777
PNG
(US10093673, Compound 6.1 | US10093673, Compound 6....)
Show SMILES COCCCOc1cc2C3CCCC3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C22H25NO6/c1-27-7-4-8-29-21-9-14-13-5-3-6-17(13)23-12-16(22(25)26)19(24)11-18(23)15(14)10-20(21)28-2/h9-13,17H,3-8H2,1-2H3,(H,25,26)
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n/an/an/an/a 5n/an/an/an/a



Novartis AG

US Patent


Assay Description
HepG2-Clone42 cells were seeded in into black clear-bottom 96-well plates at a concentration of 6.0104 cells/well. 24 hours post-seeding, the cells ...


US Patent US10093673 (2018)

More data for this
Ligand-Target Pair
Large envelope protein


(Hepatitis B virus)
BDBM289777
PNG
(US10093673, Compound 6.1 | US10093673, Compound 6....)
Show SMILES COCCCOc1cc2C3CCCC3n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C22H25NO6/c1-27-7-4-8-29-21-9-14-13-5-3-6-17(13)23-12-16(22(25)26)19(24)11-18(23)15(14)10-20(21)28-2/h9-13,17H,3-8H2,1-2H3,(H,25,26)
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n/an/an/an/a 9n/an/an/an/a



Novartis AG

US Patent


Assay Description
HepG2-Clone42 cells were seeded in into black clear-bottom 96-well plates at a concentration of 6.0104 cells/well. 24 hours post-seeding, the cells ...


US Patent US10093673 (2018)

More data for this
Ligand-Target Pair