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Patent code US10195181

Compile Data Set for Download or QSAR
Found 48 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
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239101
PNG
(US10195181, Example 2.2 | US9403810, 2.2)
Show SMILES Cc1c(noc1C1=CCC(C)(C)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C24H34N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h11,18H,6-10,12-14H2,1-5H3,(H,25,29)
PDB

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US Patent
n/an/a 0.900n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239117
PNG
(US10195181, Example 22c | US9403810, 22)
Show SMILES CC1CCC(OC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H32N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h13,16-17H,5-12H2,1-4H3,(H,23,27)
PDB

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US Patent
n/an/a 1.40n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239094
PNG
(US10195181, Example 1.3 | US9403810, 1.3)
Show SMILES CCC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C24H34N4O3/c1-5-17-11-13-18(14-12-17)22-15(2)20(26-31-22)23(29)25-21-16(3)27(4)28(24(21)30)19-9-7-6-8-10-19/h13,17,19H,5-12,14H2,1-4H3,(H,25,29)
PDB

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US Patent
n/an/a 1.80n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239092
PNG
(US10195181, Example 1.1 | US9403810, 1.1)
Show SMILES CCC1CC(C)CC=C1c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C25H36N4O3/c1-6-18-14-15(2)12-13-20(18)23-16(3)21(27-32-23)24(30)26-22-17(4)28(5)29(25(22)31)19-10-8-7-9-11-19/h13,15,18-19H,6-12,14H2,1-5H3,(H,26,30)
PDB

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US Patent
n/an/a 2.10n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239099
PNG
(US10195181, Example 2 | US9403810, 2)
Show SMILES Cc1c(noc1C1=CCC2(CCCC2)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C26H36N4O3/c1-17-21(28-33-23(17)19-11-15-26(16-12-19)13-7-8-14-26)24(31)27-22-18(2)29(3)30(25(22)32)20-9-5-4-6-10-20/h11,20H,4-10,12-16H2,1-3H3,(H,27,31)
PDB

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US Patent
n/an/a 2.5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239091
PNG
(US10195181, Example 1 | US9403810, 1)
Show SMILES CC(C)C1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C25H36N4O3/c1-15(2)18-11-13-19(14-12-18)23-16(3)21(27-32-23)24(30)26-22-17(4)28(5)29(25(22)31)20-9-7-6-8-10-20/h13,15,18,20H,6-12,14H2,1-5H3,(H,26,30)
PDB

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US Patent
n/an/a 2.80n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239095
PNG
(US10195181, Example 1.4 | US9403810, 1.4)
Show SMILES Cc1c(noc1C1=CCC(CC1)C(C)(C)C)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C26H38N4O3/c1-16-21(28-33-23(16)18-12-14-19(15-13-18)26(3,4)5)24(31)27-22-17(2)29(6)30(25(22)32)20-10-8-7-9-11-20/h12,19-20H,7-11,13-15H2,1-6H3,(H,27,31)
PDB

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US Patent
n/an/a 3.20n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239105
PNG
(US10195181, Example 6 | US9403810, 6)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CCC(C)(C)CC1
Show InChI InChI=1S/C24H36N4O3/c1-15-19(26-31-21(15)17-11-13-24(3,4)14-12-17)22(29)25-20-16(2)27(5)28(23(20)30)18-9-7-6-8-10-18/h17-18H,6-14H2,1-5H3,(H,25,29)
PDB

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US Patent
n/an/a 5.70n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239102
PNG
(US10195181, Example 3 | US9403810, 3)
Show SMILES Cc1c(noc1C1=CCC(C)(C)C1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C23H32N4O3/c1-14-18(25-30-20(14)16-11-12-23(3,4)13-16)21(28)24-19-15(2)26(5)27(22(19)29)17-9-7-6-8-10-17/h11,17H,6-10,12-13H2,1-5H3,(H,24,28)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239096
PNG
(US10195181, Example 1.5 | US9403810, 1.5)
Show SMILES CC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C23H32N4O3/c1-14-10-12-17(13-11-14)21-15(2)19(25-30-21)22(28)24-20-16(3)26(4)27(23(20)29)18-8-6-5-7-9-18/h12,14,18H,5-11,13H2,1-4H3,(H,24,28)
PDB

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US Patent
n/an/a 6n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239097
PNG
(US10195181, Example 1.6 | US9403810, 1.6)
Show SMILES Cc1c(noc1C1=CCCCCC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C23H32N4O3/c1-15-19(25-30-21(15)17-11-7-4-5-8-12-17)22(28)24-20-16(2)26(3)27(23(20)29)18-13-9-6-10-14-18/h11,18H,4-10,12-14H2,1-3H3,(H,24,28)
PDB

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US Patent
n/an/a 8n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239093
PNG
(US10195181, Example 1.2 | US9403810, 1.2)
Show SMILES Cc1c(noc1C1=CCCCC1(C)C)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C24H34N4O3/c1-15-19(26-31-21(15)18-13-9-10-14-24(18,3)4)22(29)25-20-16(2)27(5)28(23(20)30)17-11-7-6-8-12-17/h13,17H,6-12,14H2,1-5H3,(H,25,29)
PDB

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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239107
PNG
(US10195181, Example 7 | US9403810, 7)
Show SMILES Cc1c(CCC(C)(C)C)onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C22H34N4O3/c1-14-17(12-13-22(3,4)5)29-24-18(14)20(27)23-19-15(2)25(6)26(21(19)28)16-10-8-7-9-11-16/h16H,7-13H2,1-6H3,(H,23,27)
PDB

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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239106
PNG
(US10195181, Example 6.1 | US9403810, 6.1)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CCC(C)(C)C1
Show InChI InChI=1S/C23H34N4O3/c1-14-18(25-30-20(14)16-11-12-23(3,4)13-16)21(28)24-19-15(2)26(5)27(22(19)29)17-9-7-6-8-10-17/h16-17H,6-13H2,1-5H3,(H,24,28)
PDB

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n/an/a 23n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239098
PNG
(US10195181, Example 1.7 | US9403810, 1.7)
Show SMILES Cc1c(noc1C1=CCC(CC1)C(F)(F)F)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C23H29F3N4O3/c1-13-18(28-33-20(13)15-9-11-16(12-10-15)23(24,25)26)21(31)27-19-14(2)29(3)30(22(19)32)17-7-5-4-6-8-17/h9,16-17H,4-8,10-12H2,1-3H3,(H,27,31)
PDB

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n/an/a 33n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331990
PNG
(5-((2S,6R)-6-(tert-butyl)tetrahydro-2H-pyran-2-yl)...)
Show SMILES Cc1c(noc1[C@H]1CCC[C@H](O1)C(C)(C)C)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C25H38N4O4/c1-15-20(27-33-22(15)18-13-10-14-19(32-18)25(3,4)5)23(30)26-21-16(2)28(6)29(24(21)31)17-11-8-7-9-12-17/h17-19H,7-14H2,1-6H3,(H,26,30)/t18-,19+/m1/s1
PDB

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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239108
PNG
(US10195181, Example 8 | US9403810, 8)
Show SMILES Cc1c(\C=C/C(C)(C)C)onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C22H32N4O3/c1-14-17(12-13-22(3,4)5)29-24-18(14)20(27)23-19-15(2)25(6)26(21(19)28)16-10-8-7-9-11-16/h12-13,16H,7-11H2,1-6H3,(H,23,27)/b13-12-
PDB

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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239110
PNG
(US10195181, Example 10 | US9403810, 10)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CCCCC1
Show InChI InChI=1S/C22H32N4O3/c1-14-18(24-29-20(14)16-10-6-4-7-11-16)21(27)23-19-15(2)25(3)26(22(19)28)17-12-8-5-9-13-17/h16-17H,4-13H2,1-3H3,(H,23,27)
PDB

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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239109
PNG
(US10195181, Example 9 | US9403810, 9)
Show SMILES Cc1c(\C=C\C(C)(C)C)onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C22H32N4O3/c1-14-17(12-13-22(3,4)5)29-24-18(14)20(27)23-19-15(2)25(6)26(21(19)28)16-10-8-7-9-11-16/h12-13,16H,7-11H2,1-6H3,(H,23,27)/b13-12+
PDB

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n/an/a 58n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239100
PNG
(US10195181, Example 2.1 | US9403810, 2.1)
Show SMILES Cc1c(noc1C1=CCC2(CCCO2)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C25H34N4O4/c1-16-20(27-33-22(16)18-10-13-25(14-11-18)12-7-15-32-25)23(30)26-21-17(2)28(3)29(24(21)31)19-8-5-4-6-9-19/h10,19H,4-9,11-15H2,1-3H3,(H,26,30)
PDB

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UniChem
US Patent
n/an/a 64n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM332005
PNG
(US10195181, Example 25a | US10195181, Example 25b ...)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1OCC(O1)C(C)(C)C
Show InChI InChI=1S/C23H34N4O5/c1-13-17(25-32-19(13)22-30-12-16(31-22)23(3,4)5)20(28)24-18-14(2)26(6)27(21(18)29)15-10-8-7-9-11-15/h15-16,22H,7-12H2,1-6H3,(H,24,28)
PDB

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UniChem
US Patent
n/an/a 74n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM332005
PNG
(US10195181, Example 25a | US10195181, Example 25b ...)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1OCC(O1)C(C)(C)C
Show InChI InChI=1S/C23H34N4O5/c1-13-17(25-32-19(13)22-30-12-16(31-22)23(3,4)5)20(28)24-18-14(2)26(6)27(21(18)29)15-10-8-7-9-11-15/h15-16,22H,7-12H2,1-6H3,(H,24,28)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331992
PNG
(N-(2-cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-...)
Show SMILES CC(C)[C@@H]1O[C@@H](CC=C1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C24H34N4O4/c1-14(2)18-12-9-13-19(31-18)22-15(3)20(26-32-22)23(29)25-21-16(4)27(5)28(24(21)30)17-10-7-6-8-11-17/h9,12,14,17-19H,6-8,10-11,13H2,1-5H3,(H,25,29)/t18-,19+/m1/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239103
PNG
(US10195181, Example 4 | US9403810, 4)
Show SMILES Cc1c(noc1C1=CCC2(CCOC2)CC1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C25H34N4O4/c1-16-20(27-33-22(16)18-9-11-25(12-10-18)13-14-32-15-25)23(30)26-21-17(2)28(3)29(24(21)31)19-7-5-4-6-8-19/h9,19H,4-8,10-15H2,1-3H3,(H,26,30)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239122
PNG
(US10195181, Example 12 | US9403810, 12)
Show SMILES CO[C@@H]1C[C@H](O[C@H](C1)C(C)(C)C)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C26H40N4O5/c1-15-21(28-35-23(15)19-13-18(33-7)14-20(34-19)26(3,4)5)24(31)27-22-16(2)29(6)30(25(22)32)17-11-9-8-10-12-17/h17-20H,8-14H2,1-7H3,(H,27,31)/t18-,19+,20-/m1/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM332005
PNG
(US10195181, Example 25a | US10195181, Example 25b ...)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1OCC(O1)C(C)(C)C
Show InChI InChI=1S/C23H34N4O5/c1-13-17(25-32-19(13)22-30-12-16(31-22)23(3,4)5)20(28)24-18-14(2)26(6)27(21(18)29)15-10-8-7-9-11-15/h15-16,22H,7-12H2,1-6H3,(H,24,28)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM332001
PNG
(A mixture of 5-((2R,4S)-4-(2-bromopropan-2-yl)tetr...)
Show SMILES Cc1c(noc1[C@@H]1C[C@H](CO1)C(C)(C)Br)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C23H33BrN4O4/c1-13-18(26-32-20(13)17-11-15(12-31-17)23(3,4)24)21(29)25-19-14(2)27(5)28(22(19)30)16-9-7-6-8-10-16/h15-17H,6-12H2,1-5H3,(H,25,29)/t15-,17+/m1/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239115
PNG
(US10195181, Example 20 | US9403810, 20)
Show SMILES C[C@@H]1OC(C)(C)CO[C@H]1c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C23H34N4O5/c1-13-17(25-32-19(13)20-15(3)31-23(4,5)12-30-20)21(28)24-18-14(2)26(6)27(22(18)29)16-10-8-7-9-11-16/h15-16,20H,7-12H2,1-6H3,(H,24,28)/t15-,20+/m0/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239135
PNG
(US10195181, Example 24b | US9403810, 24a)
Show SMILES CC(C)[C@@H]1CO[C@H](C1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C23H34N4O4/c1-13(2)16-11-18(30-12-16)21-14(3)19(25-31-21)22(28)24-20-15(4)26(5)27(23(20)29)17-9-7-6-8-10-17/h13,16-18H,6-12H2,1-5H3,(H,24,28)/t16-,18+/m0/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331988
PNG
(US10195181, Example 15a | US10195181, Example 15b)
Show SMILES Cc1c(noc1C1CCC[C@H](O1)C(C)(C)C)C(=O)Nc1c(C)n(C)n(C2CCC2)c1=O
Show InChI InChI=1S/C23H34N4O4/c1-13-18(25-31-20(13)16-11-8-12-17(30-16)23(3,4)5)21(28)24-19-14(2)26(6)27(22(19)29)15-9-7-10-15/h15-17H,7-12H2,1-6H3,(H,24,28)/t16?,17-/m0/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239113
PNG
(US10195181, Example 13a | US9403810, 13b)
Show SMILES CO[C@@H]1C[C@@H](O[C@@H](C1)C(C)(C)C)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C26H40N4O5/c1-15-21(28-35-23(15)19-13-18(33-7)14-20(34-19)26(3,4)5)24(31)27-22-16(2)29(6)30(25(22)32)17-11-9-8-10-12-17/h17-20H,8-14H2,1-7H3,(H,27,31)/t18-,19-,20+/m1/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239104
PNG
(US10195181, Example 5 | US9403810, 5)
Show SMILES CC(C)OC1CCC(=CC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C25H36N4O4/c1-15(2)32-20-13-11-18(12-14-20)23-16(3)21(27-33-23)24(30)26-22-17(4)28(5)29(25(22)31)19-9-7-6-8-10-19/h11,15,19-20H,6-10,12-14H2,1-5H3,(H,26,30)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239135
PNG
(US10195181, Example 24b | US9403810, 24a)
Show SMILES CC(C)[C@@H]1CO[C@H](C1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C23H34N4O4/c1-13(2)16-11-18(30-12-16)21-14(3)19(25-31-21)22(28)24-20-15(4)26(5)27(23(20)29)17-9-7-6-8-10-17/h13,16-18H,6-12H2,1-5H3,(H,24,28)/t16-,18+/m0/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239135
PNG
(US10195181, Example 24b | US9403810, 24a)
Show SMILES CC(C)[C@@H]1CO[C@H](C1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C23H34N4O4/c1-13(2)16-11-18(30-12-16)21-14(3)19(25-31-21)22(28)24-20-15(4)26(5)27(23(20)29)17-9-7-6-8-10-17/h13,16-18H,6-12H2,1-5H3,(H,24,28)/t16-,18+/m0/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239111
PNG
(US10195181, Example 11 | US9403810, 11)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CCC2(CC1)OCCO2
Show InChI InChI=1S/C24H34N4O5/c1-15-19(26-33-21(15)17-9-11-24(12-10-17)31-13-14-32-24)22(29)25-20-16(2)27(3)28(23(20)30)18-7-5-4-6-8-18/h17-18H,4-14H2,1-3H3,(H,25,29)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239117
PNG
(US10195181, Example 22c | US9403810, 22)
Show SMILES CC1CCC(OC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H32N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h13,16-17H,5-12H2,1-4H3,(H,23,27)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239130
PNG
(US10195181, Example 21.2 | US9403810, 21.2)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1CC=C(C)CO1
Show InChI InChI=1S/C22H30N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h10,16-17H,5-9,11-12H2,1-4H3,(H,23,27)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239117
PNG
(US10195181, Example 22c | US9403810, 22)
Show SMILES CC1CCC(OC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H32N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h13,16-17H,5-12H2,1-4H3,(H,23,27)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239121
PNG
(US10195181, Example 26 | US9403810, 26)
Show SMILES Cc1c(noc1C1OCC(C)(C)CO1)C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O
Show InChI InChI=1S/C22H32N4O5/c1-13-16(24-31-18(13)21-29-11-22(3,4)12-30-21)19(27)23-17-14(2)25(5)26(20(17)28)15-9-7-6-8-10-15/h15,21H,6-12H2,1-5H3,(H,23,27)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239116
PNG
(US10195181, Example 21.1 | US9403810, 21.1)
Show SMILES CC1COC(CC1Br)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H31BrN4O4/c1-12-11-30-17(10-16(12)23)20-13(2)18(25-31-20)21(28)24-19-14(3)26(4)27(22(19)29)15-8-6-5-7-9-15/h12,15-17H,5-11H2,1-4H3,(H,24,28)
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331988
PNG
(US10195181, Example 15a | US10195181, Example 15b)
Show SMILES Cc1c(noc1C1CCC[C@H](O1)C(C)(C)C)C(=O)Nc1c(C)n(C)n(C2CCC2)c1=O
Show InChI InChI=1S/C23H34N4O4/c1-13-18(25-31-20(13)16-11-8-12-17(30-16)23(3,4)5)21(28)24-19-14(2)26(6)27(22(19)29)15-9-7-10-15/h15-17H,7-12H2,1-6H3,(H,24,28)/t16?,17-/m0/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331984
PNG
(A mixture of 5-((2S,4R,6R)-6-(tert-butyl)-4-methox...)
Show SMILES CO[C@@H]1C[C@@H](O[C@@H](C1)C(C)(C)C)c1onc(C(=O)NC2=C(C)N(C)N(C2C)C2CCCCC2)c1C
Show InChI InChI=1S/C27H44N4O4/c1-16-23(29-35-25(16)21-14-20(33-8)15-22(34-21)27(4,5)6)26(32)28-24-17(2)30(7)31(18(24)3)19-12-10-9-11-13-19/h18-22H,9-15H2,1-8H3,(H,28,32)/t18?,20-,21-,22+/m1/s1
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Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331984
PNG
(A mixture of 5-((2S,4R,6R)-6-(tert-butyl)-4-methox...)
Show SMILES CO[C@@H]1C[C@@H](O[C@@H](C1)C(C)(C)C)c1onc(C(=O)NC2=C(C)N(C)N(C2C)C2CCCCC2)c1C
Show InChI InChI=1S/C27H44N4O4/c1-16-23(29-35-25(16)21-14-20(33-8)15-22(34-21)27(4,5)6)26(32)28-24-17(2)30(7)31(18(24)3)19-12-10-9-11-13-19/h18-22H,9-15H2,1-8H3,(H,28,32)/t18?,20-,21-,22+/m1/s1
PDB

UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 730n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM332005
PNG
(US10195181, Example 25a | US10195181, Example 25b ...)
Show SMILES Cc1c(onc1C(=O)Nc1c(C)n(C)n(C2CCCCC2)c1=O)C1OCC(O1)C(C)(C)C
Show InChI InChI=1S/C23H34N4O5/c1-13-17(25-32-19(13)22-30-12-16(31-22)23(3,4)5)20(28)24-18-14(2)26(6)27(21(18)29)15-10-8-7-9-11-15/h15-16,22H,7-12H2,1-6H3,(H,24,28)
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n/an/a 840n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331991
PNG
(A mixture of 5-((2R,6S)-6-(tert-butyl)tetrahydro-2...)
Show SMILES CC(C)n1n(C)c(C)c(NC(=O)c2noc([C@H]3CCC[C@H](O3)C(C)(C)C)c2C)c1=O
Show InChI InChI=1S/C22H34N4O4/c1-12(2)26-21(28)18(14(4)25(26)8)23-20(27)17-13(3)19(30-24-17)15-10-9-11-16(29-15)22(5,6)7/h12,15-16H,9-11H2,1-8H3,(H,23,27)/t15-,16+/m1/s1
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n/an/a 980n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331993
PNG
(A mixture of N-(2-cyclohexyl-1,5-dimethyl-3-oxo-2,...)
Show SMILES C[C@@H]1O[C@@H](CC=C1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H30N4O4/c1-13-9-8-12-17(29-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-10-6-5-7-11-16/h8-9,13,16-17H,5-7,10-12H2,1-4H3,(H,23,27)/t13-,17-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM331987
PNG
(A diastereomeric mixture of 5-((2R,4R,6S)-6-(tert-...)
Show SMILES CO[C@H]1C[C@@H](O[C@@H](C1)C(C)(C)C)c1onc(C(=O)Nc2c(C)n(C)n(C3CCC3)c2=O)c1C
Show InChI InChI=1S/C24H36N4O5/c1-13-19(22(29)25-20-14(2)27(6)28(23(20)30)15-9-8-10-15)26-33-21(13)17-11-16(31-7)12-18(32-17)24(3,4)5/h15-18H,8-12H2,1-7H3,(H,25,29)/t16-,17+,18-/m0/s1
PDB

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US Patent
n/an/a 2.50E+3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase SMURF1


(Homo sapiens)
BDBM239117
PNG
(US10195181, Example 22c | US9403810, 22)
Show SMILES CC1CCC(OC1)c1onc(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)c1C
Show InChI InChI=1S/C22H32N4O4/c1-13-10-11-17(29-12-13)20-14(2)18(24-30-20)21(27)23-19-15(3)25(4)26(22(19)28)16-8-6-5-7-9-16/h13,16-17H,5-12H2,1-4H3,(H,23,27)
PDB

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n/an/a 5.10E+3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
To determine the HECT E3 ligase selectivity of the compounds, a panel of biochemical HECT E3 ligase autoubiquitinylation assays was employed (Smurf-1...


US Patent US10195181 (2019)

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