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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'metkar' and Initial = 's'   
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


(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))
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


(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 beta


(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 102n/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))
BDBM188503
PNG
(3,7,7-trimethyl-4-(pyridin-3-yl)-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1cccnc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C18H20N4O/c1-10-14-15(11-5-4-6-19-9-11)16-12(20-17(14)22-21-10)7-18(2,3)8-13(16)23/h4-6,9,15H,7-8H2,1-3H3,(H2,20,21,22)
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n/an/a 119n/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))
BDBM188503
PNG
(3,7,7-trimethyl-4-(pyridin-3-yl)-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1cccnc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C18H20N4O/c1-10-14-15(11-5-4-6-19-9-11)16-12(20-17(14)22-21-10)7-18(2,3)8-13(16)23/h4-6,9,15H,7-8H2,1-3H3,(H2,20,21,22)
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n/an/a 150n/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))
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 156n/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))
BDBM188498
PNG
(3,7,7-trimethyl-4-phenyl-2,4,6,7,8,9-hexahydro-5H-...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)
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n/an/a 201n/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))
BDBM188498
PNG
(3,7,7-trimethyl-4-phenyl-2,4,6,7,8,9-hexahydro-5H-...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)
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n/an/a 236n/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))
BDBM188502
PNG
(3,7,7-trimethyl-4-(pyridin-2-yl)-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccn1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C18H20N4O/c1-10-14-16(11-6-4-5-7-19-11)15-12(20-17(14)22-21-10)8-18(2,3)9-13(15)23/h4-7,16H,8-9H2,1-3H3,(H2,20,21,22)
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n/an/a 255n/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))
BDBM188502
PNG
(3,7,7-trimethyl-4-(pyridin-2-yl)-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccccn1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C18H20N4O/c1-10-14-16(11-6-4-5-7-19-11)15-12(20-17(14)22-21-10)8-18(2,3)9-13(15)23/h4-7,16H,8-9H2,1-3H3,(H2,20,21,22)
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n/an/a 319n/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))
BDBM173195
PNG
(US10137122, Compound 3 | US9096594, 3)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/s2
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n/an/a 343n/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))
BDBM188500
PNG
(3,4,7,7-Tetramethyl-2,4,6,7,8,9-hexahydro-5H-pyraz...)
Show SMILES CC1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:10|
Show InChI InChI=1/C14H19N3O/c1-7-11-8(2)16-17-13(11)15-9-5-14(3,4)6-10(18)12(7)9/h7H,5-6H2,1-4H3,(H2,15,16,17)
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n/an/a 401n/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))
BDBM173195
PNG
(US10137122, Compound 3 | US9096594, 3)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/s2
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n/an/a 468n/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))
BDBM188500
PNG
(3,4,7,7-Tetramethyl-2,4,6,7,8,9-hexahydro-5H-pyraz...)
Show SMILES CC1c2c(C)[nH]nc2NC2=C1C(=O)CC(C)(C)C2 |c:10|
Show InChI InChI=1/C14H19N3O/c1-7-11-8(2)16-17-13(11)15-9-5-14(3,4)6-10(18)12(7)9/h7H,5-6H2,1-4H3,(H2,15,16,17)
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n/an/a 537n/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))
BDBM188507
PNG
(4-(4-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hex...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccc(F)cc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H20FN3O/c1-10-15-16(11-4-6-12(20)7-5-11)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 658n/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))
BDBM188507
PNG
(4-(4-fluorophenyl)-3,7,7-trimethyl-2,4,6,7,8,9-hex...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccc(F)cc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H20FN3O/c1-10-15-16(11-4-6-12(20)7-5-11)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 1.12E+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


(Homo sapiens (Human))
BDBM188504
PNG
(3,7,7-trimethyl-4-(pyridin-4-yl)-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccncc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C18H20N4O/c1-10-14-15(11-4-6-19-7-5-11)16-12(20-17(14)22-21-10)8-18(2,3)9-13(16)23/h4-7,15H,8-9H2,1-3H3,(H2,20,21,22)
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n/an/a 2.36E+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))
BDBM188504
PNG
(3,7,7-trimethyl-4-(pyridin-4-yl)-2,4,6,7,8,9-hexah...)
Show SMILES Cc1[nH]nc2NC3=C(C(c12)c1ccncc1)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C18H20N4O/c1-10-14-15(11-4-6-19-7-5-11)16-12(20-17(14)22-21-10)8-18(2,3)9-13(16)23/h4-7,15H,8-9H2,1-3H3,(H2,20,21,22)
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n/an/a 3.11E+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


(Homo sapiens (Human))
BDBM188499
PNG
((R)-3,7,7-trimethyl-4-phenyl-2,4,6,7,8,9-hexahydro...)
Show SMILES Cc1[nH]nc2NC3=C([C@@H](c12)c1ccccc1)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/s2
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n/an/a 4.27E+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


(Homo sapiens (Human))
BDBM188510
PNG
((S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,...)
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 5.06E+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))
BDBM188510
PNG
((S)-4-(2-methoxyphenyl)-3,7,7-trimethyl-2,4,6,7,8,...)
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 5.86E+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))
BDBM188499
PNG
((R)-3,7,7-trimethyl-4-phenyl-2,4,6,7,8,9-hexahydro...)
Show SMILES Cc1[nH]nc2NC3=C([C@@H](c12)c1ccccc1)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C19H21N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8,16H,9-10H2,1-3H3,(H2,20,21,22)/t16-/s2
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n/an/a 7.27E+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


(Homo sapiens (Human))
BDBM188501
PNG
(4-Cyclohexyl-3,7,7-trimethyl-2,4,6,7,8,9-hexahydro...)
Show SMILES Cc1[nH]nc2NC3=C(C(C4CCCCC4)c12)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H27N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h12,16H,4-10H2,1-3H3,(H2,20,21,22)
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n/an/a>3.33E+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))
BDBM188513
PNG
(3,7,7-trimethyl-4-phenyl-2H,5H,6H,7H,8H-pyrazolo[3...)
Show SMILES Cc1[nH]nc2nc3CC(C)(C)CC(=O)c3c(-c3ccccc3)c12
Show InChI InChI=1S/C19H19N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8H,9-10H2,1-3H3,(H,20,21,22)
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n/an/a>3.33E+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))
BDBM188501
PNG
(4-Cyclohexyl-3,7,7-trimethyl-2,4,6,7,8,9-hexahydro...)
Show SMILES Cc1[nH]nc2NC3=C(C(C4CCCCC4)c12)C(=O)CC(C)(C)C3 |c:6|
Show InChI InChI=1/C19H27N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h12,16H,4-10H2,1-3H3,(H2,20,21,22)
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n/an/a>3.33E+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


(Homo sapiens (Human))
BDBM188513
PNG
(3,7,7-trimethyl-4-phenyl-2H,5H,6H,7H,8H-pyrazolo[3...)
Show SMILES Cc1[nH]nc2nc3CC(C)(C)CC(=O)c3c(-c3ccccc3)c12
Show InChI InChI=1S/C19H19N3O/c1-11-15-16(12-7-5-4-6-8-12)17-13(20-18(15)22-21-11)9-19(2,3)10-14(17)23/h4-8H,9-10H2,1-3H3,(H,20,21,22)
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n/an/a>3.33E+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