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Compile Data Set for Download or QSAR

Found 301 hits with Last Name = 'pan' and Initial = 'jq'   
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
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188514
PNG
(4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(c1[C@]2(C)c1ccccc1)C(F)(F)F |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-18(2)9-12-14(13(27)10-18)19(3,11-7-5-4-6-8-11)15-16(20(21,22)23)25-26-17(15)24-12/h4-8H,9-10H2,1-3H3,(H2,24,25,26)/t19-/s2
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n/an/a 0.400n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188512
PNG
((R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluorom...)
Show SMILES COc1ccccc1[C@H]1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F |r,c:13|
Show InChI InChI=1/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)/t14-/s2
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n/an/a 3n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188514
PNG
(4,7,7-trimethyl-4-phenyl-3-(trifluoromethyl)-2,4,6...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(c1[C@]2(C)c1ccccc1)C(F)(F)F |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-18(2)9-12-14(13(27)10-18)19(3,11-7-5-4-6-8-11)15-16(20(21,22)23)25-26-17(15)24-12/h4-8H,9-10H2,1-3H3,(H2,24,25,26)/t19-/s2
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n/an/a 4n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188515
PNG
((S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,4,6,7...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1 |r,c:6|
Show InChI InChI=1/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/s2
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n/an/a 5n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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n/an/a 7n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM60933
PNG
((S)-3,4,7,7-tetramethyl-4-phenyl-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@](C)(c12)c1ccccc1 |r,t:6|
Show InChI InChI=1/C20H23N3O/c1-12-16-18(23-22-12)21-14-10-19(2,3)11-15(24)17(14)20(16,4)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H2,21,22,23)/t20-/s2
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n/an/a 8n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188512
PNG
((R)-4-(2-methoxyphenyl)-7,7-dimethyl-3-(trifluorom...)
Show SMILES COc1ccccc1[C@H]1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F |r,c:13|
Show InChI InChI=1/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)/t14-/s2
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n/an/a 10n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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n/an/a 11n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM173197
PNG
(US10137122, Compound 53 | US9096594, 54)
Show SMILES COc1ccccc1C1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F |c:13|
Show InChI InChI=1/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)
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US Patent
n/an/a 12n/an/an/an/an/a25



The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM173197
PNG
(US10137122, Compound 53 | US9096594, 54)
Show SMILES COc1ccccc1C1c2c(NC3=C1C(=O)CC(C)(C)C3)n[nH]c2C(F)(F)F |c:13|
Show InChI InChI=1/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)
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n/an/a 13n/an/an/an/an/a25



The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188505
PNG
(4-(2-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hex...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1F)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H20FN3O/c1-10-15-16(11-6-4-5-7-12(11)20)17-13(21-18(15)23-22-10)8-19(2,3)9-14(17)24/h4-7,16H,8-9H2,1-3H3,(H2,21,22,23)
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n/an/a 18n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188515
PNG
((S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,4,6,7...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1 |r,c:6|
Show InChI InChI=1/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/s2
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n/an/a 19n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM60933
PNG
((S)-3,4,7,7-tetramethyl-4-phenyl-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@](C)(c12)c1ccccc1 |r,t:6|
Show InChI InChI=1/C20H23N3O/c1-12-16-18(23-22-12)21-14-10-19(2,3)11-15(24)17(14)20(16,4)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H2,21,22,23)/t20-/s2
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n/an/a 26n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM172196
PNG
(US9090564, 10 | US9096594, 22)
Show SMILES Cc1nccc(-c2ccc(C(=O)N3CCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
Show InChI InChI=1S/C24H21ClN4O2/c1-16-19(5-2-17-3-7-23(26)28-15-17)20(8-9-27-16)18-4-6-21(22(25)14-18)24(30)29-10-12-31-13-11-29/h3-4,6-9,14-15H,10-13H2,1H3,(H2,26,28)
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US Patent
n/an/a 27n/an/an/an/an/a25



The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188509
PNG
(BRD3937 | US10137122, Compound 22)
Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |r,c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t17-/s2
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n/an/a 28n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188508
PNG
(3,7,7-Trimethyl-4-(o-tolyl)-2,4,6,7,8,9-hexahydro-...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1C)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C20H23N3O/c1-11-7-5-6-8-13(11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
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n/an/a 32n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
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n/an/a 39n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
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n/an/a 51n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188509
PNG
(BRD3937 | US10137122, Compound 22)
Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |r,c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t17-/s2
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n/an/a 54n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
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n/an/a 61n/an/an/an/an/a25



The Broad Institute, Inc.; The General Hospital Corporation; Dana-Farber Cancer Institute, Inc.

US Patent


Assay Description
The GSK3beta primary screen was conducted in assay ready 1536 plates (Aurora 29847) that contain 2.5 mL/well of 10 mM compound. Human GSK3beta as a G...


US Patent US9096594 (2015)


BindingDB Entry DOI: 10.7270/Q21Z435K
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188506
PNG
(4-(3-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hex...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1cccc(F)c1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H20FN3O/c1-10-15-16(11-5-4-6-12(20)7-11)17-13(21-18(15)23-22-10)8-19(2,3)9-14(17)24/h4-7,16H,8-9H2,1-3H3,(H2,21,22,23)
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n/an/a 62n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188505
PNG
(4-(2-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hex...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1F)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H20FN3O/c1-10-15-16(11-6-4-5-7-12(11)20)17-13(21-18(15)23-22-10)8-19(2,3)9-14(17)24/h4-7,16H,8-9H2,1-3H3,(H2,21,22,23)
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n/an/a 87n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188508
PNG
(3,7,7-Trimethyl-4-(o-tolyl)-2,4,6,7,8,9-hexahydro-...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1C)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C20H23N3O/c1-11-7-5-6-8-13(11)17-16-12(2)22-23-19(16)21-14-9-20(3,4)10-15(24)18(14)17/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM173196
PNG
(4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,9-he...)
Show SMILES COc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188509
PNG
(BRD3937 | US10137122, Compound 22)
Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |r,c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t17-/s2
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188509
PNG
(BRD3937 | US10137122, Compound 22)
Show SMILES COc1ccccc1[C@H]1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |r,c:18|
Show InChI InChI=1/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)/t17-/s2
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303153
PNG
(US10137122, Compound 25)
Show SMILES CSc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:18|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM303153
PNG
(US10137122, Compound 25)
Show SMILES CSc1ccccc1C1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:18|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303155
PNG
(US10137122, Compound 27)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |c:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM303155
PNG
(US10137122, Compound 27)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |c:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303206
PNG
(US10137122, Compound 80)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1Br)C(=O)CC(C)(C)C3 |r,c:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303208
PNG
(US10137122, Compound 83)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)C(c12)(c1ccccc1)C(F)(F)F |t:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM60933
PNG
((S)-3,4,7,7-tetramethyl-4-phenyl-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@](C)(c12)c1ccccc1 |r,t:6|
Show InChI InChI=1/C20H23N3O/c1-12-16-18(23-22-12)21-14-10-19(2,3)11-15(24)17(14)20(16,4)13-8-6-5-7-9-13/h5-9H,10-11H2,1-4H3,(H2,21,22,23)/t20-/s2
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303212
PNG
(US10137122, Compound 125)
Show SMILES CC[C@@]1(c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2)c1ccccc1 |r,c:11|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303214
PNG
(US10137122, Compound 93)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C@](c12)(c1ccccc1)C(F)(F)F |r,t:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303216
PNG
(US10137122, Compound 95)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)C(C)(c12)c1cccc(c1)C#N |t:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303219
PNG
(US10137122, Compound 90)
Show SMILES Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)C(C)(c12)c1cccc(c1)C(N)=O |$;;;;;N;;;;;;;;;;;;;;;;;;;;;$,t:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303226
PNG
(US10137122, Compound 104)
Show SMILES COC(=O)c1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)C(C)(c12)c1ccccc1 |t:9|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303232
PNG
(US10137122, Compound 110)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(Cl)c1C2(C)c1ccccc1 |$;;;;;;;;;N;;;;;;;;;;;;;;$,c:6|
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303233
PNG
(US10137122, Compound 111)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(Br)c1C2(C)c1ccccc1 |$;;;;;;;;;N;;;;;;;;;;;;;;$,c:6|
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The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303234
PNG
(US10137122, Compound 113)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(C)c1ccccc1 |$;;;;;;;;;N;;;;;;;;;;;;;;;;$,c:6|
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The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188515
PNG
((S)-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,4,6,7...)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1[C@]2(C)c1ccccc1 |r,c:6|
Show InChI InChI=1/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/s2
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The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303237
PNG
(US10137122, Compound 112)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(c1ccccc1)C(F)(F)F |c:6|
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The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303238
PNG
(US10137122, Compound 116)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(C)c1ccccc1F |$;;;;;;;;;N;;;;;;;;;;;;;;;;;$,c:6|
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The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303239
PNG
(US10137122, Compound 118)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(C)c1cccc(c1)C(F)(F)F |c:6|
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The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303240
PNG
(US10137122, Compound 117)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CC3)c1C2(C)c1cccc(c1)C#N |$;;;;;;;;;N;;;;;;;;;;;;;;;;;;$,c:6|
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The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM303241
PNG
(US10137122, Compound 119)
Show SMILES CC1(C)CC(=O)C2=C(C1)Nc1n[nH]c(C3CCC3)c1C2(C)c1ccccc1 |$;;;;;;;;;N;;;;;;;;;;;;;;;;;$,c:6|
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UniProtKB/SwissProt

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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
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