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Compile Data Set for Download or QSAR

Found 14 hits with Last Name = 'hines' and Initial = 'j'   
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
Lysosomal alpha-glucosidase


(Homo sapiens (Human))
BDBM50076963
PNG
((3R,5R)-2-Hydroxymethyl-1-methyl-piperidine-3,4,5-...)
Show SMILES CN1CC(O)C(O)C(O)C1CO
Show InChI InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3
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5.40E+4n/an/an/an/an/an/a6.55n/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory potency for brewer's yeast alpha-glucosidase in 0.1 M sodium phosphate buffer at pH 6.55.


Bioorg Med Chem Lett 9: 1255-60 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C2S
More data for this
Ligand-Target Pair
Lysosomal alpha-glucosidase


(Homo sapiens (Human))
BDBM50076963
PNG
((3R,5R)-2-Hydroxymethyl-1-methyl-piperidine-3,4,5-...)
Show SMILES CN1CC(O)C(O)C(O)C1CO
Show InChI InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3
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3.69E+5n/an/an/an/an/an/a6.5n/a



Ohio State University

Curated by ChEMBL


Assay Description
Inhibitory potency for brewer's yeast alpha-glucosidase in 0.01 mM EDTA, 0.01 mM PIPES and 0.2 M NaOAc at pH 6.5.


Bioorg Med Chem Lett 9: 1255-60 (1999)


BindingDB Entry DOI: 10.7270/Q2MK6C2S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126877
BindingDB Entry DOI: 10.7270/Q2TH8R7H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 6.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta incubated with substrate in presence of ATP measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 7.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta preincubated for 3 hrs followed by ATP and substrate addition measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50571206
PNG
(CHEMBL4861930)
Show SMILES OC1(CSC(=S)N1Cc1ccncc1)c1ccccc1
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n/an/a 102n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta preincubated for 3 hrs followed by ATP and substrate addition measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50166940
PNG
(NP-031112 | NP-12 | Tideglusib | US20230414581, Co...)
Show SMILES O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
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n/an/a 139n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta preincubated for 3 hrs followed by ATP and substrate addition measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50571206
PNG
(CHEMBL4861930)
Show SMILES OC1(CSC(=S)N1Cc1ccncc1)c1ccccc1
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n/an/a 370n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta incubated with substrate in presence of ATP measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM50571206
PNG
(CHEMBL4861930)
Show SMILES OC1(CSC(=S)N1Cc1ccncc1)c1ccccc1
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n/an/a 370n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human wild type GSK-3beta incubated with substrate in presence of ATP measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50129131
PNG
(CHEBI:83275 | Hypothemycin | US10434085, Compound ...)
Show SMILES [H][C@@]12C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:9|
Show InChI InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
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n/an/a 663n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta preincubated for 3 hrs followed by ATP and substrate addition measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of BTK C481S mutant (unknown origin)


Bioorg Med Chem Lett 30: (2020)


Article DOI: 10.1016/j.bmcl.2019.126877
BindingDB Entry DOI: 10.7270/Q2TH8R7H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50166940
PNG
(NP-031112 | NP-12 | Tideglusib | US20230414581, Co...)
Show SMILES O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
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n/an/a 1.78E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta incubated with substrate in presence of ATP measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50129131
PNG
(CHEBI:83275 | Hypothemycin | US10434085, Compound ...)
Show SMILES [H][C@@]12C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:9|
Show InChI InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
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n/an/a 1.13E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta incubated with substrate in presence of ATP measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50571206
PNG
(CHEMBL4861930)
Show SMILES OC1(CSC(=S)N1Cc1ccncc1)c1ccccc1
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n/an/a 1.21E+5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human GSK-3beta C199A mutant incubated with substrate in presence of ATP measured by serial dilution assay


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116179
BindingDB Entry DOI: 10.7270/Q2H70KMS
More data for this
Ligand-Target Pair