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Compile Data Set for Download or QSAR

Found 115 hits from CrystalGenomics, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340036
PNG
(1-(3-chloro-2,6-difluorophenyl)-3-(3-fluoro- 4-(7-...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)ccc(Cl)c2F)cc1F
Show InChI InChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.0500n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340037
PNG
(1-(2-chloro-3,6-difluorophenyl)-3-(3-fluoro- 4-(7-...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)ccc(F)c2Cl)cc1F
Show InChI InChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)29)33-25(36)34-22-18(28)7-6-17(27)21(22)26/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.0700n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340031
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cc(F)cc2F)cc1F
Show InChI InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.100n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340033
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)ccc(F)c2F)cc1F
Show InChI InChI=1S/C25H17F4N5O2/c1-11-9-30-23(32-11)15-5-4-13(16-10-31-24(35)20(15)16)14-3-2-12(8-19(14)28)33-25(36)34-22-18(27)7-6-17(26)21(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 0.280n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340032
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1F
Show InChI InChI=1S/C25H15F6N5O2/c1-9-7-32-23(34-9)13-5-4-11(14-8-33-24(37)16(13)14)12-3-2-10(6-15(12)26)35-25(38)36-22-20(30)18(28)17(27)19(29)21(22)31/h2-7H,8H2,1H3,(H,32,34)(H,33,37)(H2,35,36,38)
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n/an/a 0.400n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340039
PNG
(1-{3-fluoro-4-[7-(5-methyl-1H-imidazol-2- yl)-1-ox...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)c(F)cc(F)c2F)cc1F
Show InChI InChI=1S/C25H16F5N5O2/c1-10-8-31-23(33-10)14-5-4-12(15-9-32-24(36)19(14)15)13-3-2-11(6-16(13)26)34-25(37)35-22-20(29)17(27)7-18(28)21(22)30/h2-8H,9H2,1H3,(H,31,33)(H,32,36)(H2,34,35,37)
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n/an/a 0.900n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340030
PNG
(1-(2-chloro-6-fluoro-phenyl)-3-{3-fluoro-4- [7-(5-...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cccc2Cl)cc1F
Show InChI InChI=1S/C25H18ClF2N5O2/c1-12-10-29-23(31-12)16-8-7-14(17-11-30-24(34)21(16)17)15-6-5-13(9-20(15)28)32-25(35)33-22-18(26)3-2-4-19(22)27/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
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n/an/a 0.900n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340029
PNG
(1-(2,6-difluoro-phenyl)-3-{3-fluoro-4-[7-(5- methy...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cccc2F)cc1F
Show InChI InChI=1S/C25H18F3N5O2/c1-12-10-29-23(31-12)16-8-7-14(17-11-30-24(34)21(16)17)15-6-5-13(9-20(15)28)32-25(35)33-22-18(26)3-2-4-19(22)27/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
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n/an/a 1n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386918
PNG
(CHEMBL2048663)
Show SMILES CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccoc2)cc1
Show InChI InChI=1S/C21H21N5O4S/c1-2-31(28,29)26-16-5-3-14(4-6-16)7-10-23-21(27)17-8-11-22-20-18(17)24-19(25-20)15-9-12-30-13-15/h3-6,8-9,11-13,26H,2,7,10H2,1H3,(H,23,27)(H,22,24,25)
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n/an/a 1n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365602
PNG
(CHEMBL1957949)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H21FN4O4S/c1-33(31,32)28-17-8-2-14(3-9-17)12-13-25-23(30)18-10-11-19(29)21-20(18)26-22(27-21)15-4-6-16(24)7-5-15/h2-11,28-29H,12-13H2,1H3,(H,25,30)(H,26,27)
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n/an/a 1n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386915
PNG
(CHEMBL2048660)
Show SMILES CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccc(F)cc2F)cc1
Show InChI InChI=1S/C23H21F2N5O3S/c1-2-34(32,33)30-16-6-3-14(4-7-16)9-11-27-23(31)18-10-12-26-22-20(18)28-21(29-22)17-8-5-15(24)13-19(17)25/h3-8,10,12-13,30H,2,9,11H2,1H3,(H,27,31)(H,26,28,29)
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n/an/a 2n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386935
PNG
(CHEMBL2048680)
Show SMILES COc1ccc(cc1)-c1nc2nccc(C(=O)Nc3cnccc3C)c2[nH]1
Show InChI InChI=1S/C20H17N5O2/c1-12-7-9-21-11-16(12)23-20(26)15-8-10-22-19-17(15)24-18(25-19)13-3-5-14(27-2)6-4-13/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
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n/an/a 2n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386939
PNG
(CHEMBL2048684)
Show SMILES COc1ccncc1NC(=O)c1ccnc2nc([nH]c12)-c1cccc(Cl)c1
Show InChI InChI=1S/C19H14ClN5O2/c1-27-15-6-7-21-10-14(15)23-19(26)13-5-8-22-18-16(13)24-17(25-18)11-3-2-4-12(20)9-11/h2-10H,1H3,(H,23,26)(H,22,24,25)
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n/an/a 2n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386940
PNG
(CHEMBL2048685)
Show SMILES COc1ccncc1NC(=O)c1ccnc2nc([nH]c12)-c1ccncc1
Show InChI InChI=1S/C18H14N6O2/c1-26-14-5-8-20-10-13(14)22-18(25)12-4-9-21-17-15(12)23-16(24-17)11-2-6-19-7-3-11/h2-10H,1H3,(H,22,25)(H,21,23,24)
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n/an/a 2n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386936
PNG
(CHEMBL2048681)
Show SMILES COc1cccc(c1)-c1nc2nccc(C(=O)Nc3cnccc3C)c2[nH]1
Show InChI InChI=1S/C20H17N5O2/c1-12-6-8-21-11-16(12)23-20(26)15-7-9-22-19-17(15)24-18(25-19)13-4-3-5-14(10-13)27-2/h3-11H,1-2H3,(H,23,26)(H,22,24,25)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386933
PNG
(CHEMBL2048678)
Show SMILES CCOc1ccncc1NC(=O)c1ccnc2nc([nH]c12)-c1ccc(F)cc1
Show InChI InChI=1S/C20H16FN5O2/c1-2-28-16-8-9-22-11-15(16)24-20(27)14-7-10-23-19-17(14)25-18(26-19)12-3-5-13(21)6-4-12/h3-11H,2H2,1H3,(H,24,27)(H,23,25,26)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386925
PNG
(CHEMBL2048670)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccoc2)cc1
Show InChI InChI=1S/C20H19N5O4S/c1-30(27,28)25-15-4-2-13(3-5-15)6-9-22-20(26)16-7-10-21-19-17(16)23-18(24-19)14-8-11-29-12-14/h2-5,7-8,10-12,25H,6,9H2,1H3,(H,22,26)(H,21,23,24)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386937
PNG
(CHEMBL2048682)
Show SMILES CCOc1ccncc1NC(=O)c1ccnc2nc([nH]c12)-c1cccnc1
Show InChI InChI=1S/C19H16N6O2/c1-2-27-15-6-8-21-11-14(15)23-19(26)13-5-9-22-18-16(13)24-17(25-18)12-4-3-7-20-10-12/h3-11H,2H2,1H3,(H,23,26)(H,22,24,25)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386932
PNG
(CHEMBL2048677)
Show SMILES COc1ccncc1NC(=O)c1ccnc2nc([nH]c12)-c1ccc(F)cc1
Show InChI InChI=1S/C19H14FN5O2/c1-27-15-7-8-21-10-14(15)23-19(26)13-6-9-22-18-16(13)24-17(25-18)11-2-4-12(20)5-3-11/h2-10H,1H3,(H,23,26)(H,22,24,25)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386917
PNG
(CHEMBL2048662)
Show SMILES CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccsc2)cc1
Show InChI InChI=1S/C21H21N5O3S2/c1-2-31(28,29)26-16-5-3-14(4-6-16)7-10-23-21(27)17-8-11-22-20-18(17)24-19(25-20)15-9-12-30-13-15/h3-6,8-9,11-13,26H,2,7,10H2,1H3,(H,23,27)(H,22,24,25)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365609
PNG
(CHEMBL1957956)
Show SMILES Oc1ccc(C(=O)NCCCn2ccnc2)c2[nH]c(nc12)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C20H17ClFN5O2/c21-14-10-12(2-4-15(14)22)19-25-17-13(3-5-16(28)18(17)26-19)20(29)24-6-1-8-27-9-7-23-11-27/h2-5,7,9-11,28H,1,6,8H2,(H,24,29)(H,25,26)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386931
PNG
(CHEMBL2048676)
Show SMILES CCN(CC)c1ccc(cc1)-c1nc2nccc(C(=O)Nc3cnccc3C)c2[nH]1
Show InChI InChI=1S/C23H24N6O/c1-4-29(5-2)17-8-6-16(7-9-17)21-27-20-18(11-13-25-22(20)28-21)23(30)26-19-14-24-12-10-15(19)3/h6-14H,4-5H2,1-3H3,(H,26,30)(H,25,27,28)
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n/an/a 3n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386914
PNG
(CHEMBL2048659)
Show SMILES CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H22FN5O3S/c1-2-33(31,32)29-18-9-3-15(4-10-18)11-13-26-23(30)19-12-14-25-22-20(19)27-21(28-22)16-5-7-17(24)8-6-16/h3-10,12,14,29H,2,11,13H2,1H3,(H,26,30)(H,25,27,28)
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n/an/a 4n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340038
PNG
(1-(4-chloro-2,6-difluoro-phenyl)-3-{3- fluoro-4-[7...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2c(F)cc(Cl)cc2F)cc1F
Show InChI InChI=1S/C25H17ClF3N5O2/c1-11-9-30-23(32-11)16-5-4-14(17-10-31-24(35)21(16)17)15-3-2-13(8-18(15)27)33-25(36)34-22-19(28)6-12(26)7-20(22)29/h2-9H,10H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 4n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340035
PNG
(1-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4- (7-(5-me...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2ccc(C#N)c(F)c2)cc1F
Show InChI InChI=1S/C26H18F2N6O2/c1-13-11-30-24(32-13)19-7-6-17(20-12-31-25(35)23(19)20)18-5-4-16(9-22(18)28)34-26(36)33-15-3-2-14(10-29)21(27)8-15/h2-9,11H,12H2,1H3,(H,30,32)(H,31,35)(H2,33,34,36)
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n/an/a 5n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM340034
PNG
(1-(3,4-difluoro-phenyl)-3-{3-fluoro-4-[7-(5- methy...)
Show SMILES Cc1cnc([nH]1)-c1ccc(c2CNC(=O)c12)-c1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1F
Show InChI InChI=1S/C25H18F3N5O2/c1-12-10-29-23(31-12)17-6-5-15(18-11-30-24(34)22(17)18)16-4-2-13(8-20(16)27)32-25(35)33-14-3-7-19(26)21(28)9-14/h2-10H,11H2,1H3,(H,29,31)(H,30,34)(H2,32,33,35)
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n/an/a 5.60n/an/an/an/an/an/a



CrystalGenomics, Inc.

US Patent


Assay Description
In order to evaluate the activity of the compounds of the present invention as a BTK inhibitor, commercially available BTK (Promega) was used for thi...


US Patent US9758508 (2017)


Article DOI: 10.1021/jm0303857
BindingDB Entry DOI: 10.7270/Q2W37ZDB
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365608
PNG
(CHEMBL1957955)
Show SMILES Oc1ccc(C(=O)NCCCn2cnc(Cl)c2Cl)c2[nH]c(nc12)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H15Cl4N5O2/c21-10-2-3-11(13(22)8-10)19-27-15-12(4-5-14(30)16(15)28-19)20(31)25-6-1-7-29-9-26-17(23)18(29)24/h2-5,8-9,30H,1,6-7H2,(H,25,31)(H,27,28)
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n/an/a 6n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365601
PNG
(CHEMBL1957947)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C23H21ClN4O4S/c1-33(31,32)28-17-8-2-14(3-9-17)12-13-25-23(30)18-10-11-19(29)21-20(18)26-22(27-21)15-4-6-16(24)7-5-15/h2-11,28-29H,12-13H2,1H3,(H,25,30)(H,26,27)
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n/an/a 7n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386938
PNG
(CHEMBL2048683)
Show SMILES CCOc1ccncc1NC(=O)c1ccnc2nc([nH]c12)-c1cccc(OC)c1
Show InChI InChI=1S/C21H19N5O3/c1-3-29-17-8-9-22-12-16(17)24-21(27)15-7-10-23-20-18(15)25-19(26-20)13-5-4-6-14(11-13)28-2/h4-12H,3H2,1-2H3,(H,24,27)(H,23,25,26)
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n/an/a 7n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365614
PNG
(CHEMBL1957959)
Show SMILES Oc1ccc(C(=O)NCCCn2cnc(Cl)c2Cl)c2[nH]c(nc12)-c1cccs1
Show InChI InChI=1S/C18H15Cl2N5O2S/c19-15-16(20)25(9-22-15)7-2-6-21-18(27)10-4-5-11(26)14-13(10)23-17(24-14)12-3-1-8-28-12/h1,3-5,8-9,26H,2,6-7H2,(H,21,27)(H,23,24)
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n/an/a 8n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386934
PNG
(CHEMBL2048679)
Show SMILES Cc1ccc(NC(=O)c2ccnc3nc([nH]c23)-c2ccc(F)cc2)cn1
Show InChI InChI=1S/C19H14FN5O/c1-11-2-7-14(10-22-11)23-19(26)15-8-9-21-18-16(15)24-17(25-18)12-3-5-13(20)6-4-12/h2-10H,1H3,(H,23,26)(H,21,24,25)
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n/an/a 8n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386920
PNG
(CHEMBL2048665)
Show SMILES Fc1ccc(cc1)-c1nc2nccc(C(=O)Nc3cccnc3)c2[nH]1
Show InChI InChI=1S/C18H12FN5O/c19-12-5-3-11(4-6-12)16-23-15-14(7-9-21-17(15)24-16)18(25)22-13-2-1-8-20-10-13/h1-10H,(H,22,25)(H,21,23,24)
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n/an/a 8n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386927
PNG
(CHEMBL2048672)
Show SMILES CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccsc2)cc1
Show InChI InChI=1S/C21H22N6O3S2/c1-27(2)32(29,30)26-16-5-3-14(4-6-16)7-10-23-21(28)17-8-11-22-20-18(17)24-19(25-20)15-9-12-31-13-15/h3-6,8-9,11-13,26H,7,10H2,1-2H3,(H,23,28)(H,22,24,25)
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n/an/a 9n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386928
PNG
(CHEMBL2048673)
Show SMILES Clc1ncccc1CCNC(=O)c1ccnc2nc([nH]c12)-c1ccoc1
Show InChI InChI=1S/C18H14ClN5O2/c19-15-11(2-1-6-20-15)3-7-22-18(25)13-4-8-21-17-14(13)23-16(24-17)12-5-9-26-10-12/h1-2,4-6,8-10H,3,7H2,(H,22,25)(H,21,23,24)
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n/an/a 9n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365612
PNG
(CHEMBL1957960)
Show SMILES Oc1ccc(C(=O)NCCCn2cnc(Cl)c2Cl)c2[nH]c(nc12)-c1ccco1
Show InChI InChI=1S/C18H15Cl2N5O3/c19-15-16(20)25(9-22-15)7-2-6-21-18(27)10-4-5-11(26)14-13(10)23-17(24-14)12-3-1-8-28-12/h1,3-5,8-9,26H,2,6-7H2,(H,21,27)(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386941
PNG
(CHEMBL2048669)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H20ClN5O3S/c1-32(30,31)28-17-8-2-14(3-9-17)10-12-25-22(29)18-11-13-24-21-19(18)26-20(27-21)15-4-6-16(23)7-5-15/h2-9,11,13,28H,10,12H2,1H3,(H,25,29)(H,24,26,27)
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n/an/a 10n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386916
PNG
(CHEMBL2048661)
Show SMILES CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2cccs2)cc1
Show InChI InChI=1S/C21H21N5O3S2/c1-2-31(28,29)26-15-7-5-14(6-8-15)9-11-23-21(27)16-10-12-22-20-18(16)24-19(25-20)17-4-3-13-30-17/h3-8,10,12-13,26H,2,9,11H2,1H3,(H,23,27)(H,22,24,25)
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n/an/a 12n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386926
PNG
(CHEMBL2048671)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2cccs2)cc1
Show InChI InChI=1S/C20H19N5O3S2/c1-30(27,28)25-14-6-4-13(5-7-14)8-10-22-20(26)15-9-11-21-19-17(15)23-18(24-19)16-3-2-12-29-16/h2-7,9,11-12,25H,8,10H2,1H3,(H,22,26)(H,21,23,24)
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n/an/a 12n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386929
PNG
(CHEMBL2048674)
Show SMILES O=C(Nc1cccnc1)c1ccnc2nc([nH]c12)-c1ccsc1
Show InChI InChI=1S/C16H11N5OS/c22-16(19-11-2-1-5-17-8-11)12-3-6-18-15-13(12)20-14(21-15)10-4-7-23-9-10/h1-9H,(H,19,22)(H,18,20,21)
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n/an/a 13n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386922
PNG
(CHEMBL2048666)
Show SMILES Oc1cccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccc(F)cc2)c1
Show InChI InChI=1S/C21H17FN4O2/c22-15-6-4-14(5-7-15)19-25-18-17(9-11-23-20(18)26-19)21(28)24-10-8-13-2-1-3-16(27)12-13/h1-7,9,11-12,27H,8,10H2,(H,24,28)(H,23,25,26)
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n/an/a 14n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386912
PNG
(CHEMBL2048658)
Show SMILES CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H23N5O3S/c1-2-32(30,31)28-18-10-8-16(9-11-18)12-14-25-23(29)19-13-15-24-22-20(19)26-21(27-22)17-6-4-3-5-7-17/h3-11,13,15,28H,2,12,14H2,1H3,(H,25,29)(H,24,26,27)
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n/an/a 14n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50220373
PNG
(2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOL...)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C23H20Cl2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
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n/an/a 15n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM


Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365607
PNG
(CHEMBL1957954)
Show SMILES Oc1ccc(C(=O)NCCCn2ccnc2)c2[nH]c(nc12)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H17Cl2N5O2/c21-12-2-3-13(15(22)10-12)19-25-17-14(4-5-16(28)18(17)26-19)20(29)24-6-1-8-27-9-7-23-11-27/h2-5,7,9-11,28H,1,6,8H2,(H,24,29)(H,25,26)
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n/an/a 15n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386919
PNG
(CHEMBL2048664)
Show SMILES Fc1ccc(cc1)-c1nc2nccc(C(=O)NCCc3ccc(F)nc3)c2[nH]1
Show InChI InChI=1S/C20H15F2N5O/c21-14-4-2-13(3-5-14)18-26-17-15(8-10-23-19(17)27-18)20(28)24-9-7-12-1-6-16(22)25-11-12/h1-6,8,10-11H,7,9H2,(H,24,28)(H,23,26,27)
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n/an/a 17n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386921
PNG
(CHEMBL2046466)
Show SMILES Fc1ccc(cc1)-c1nc2nccc(C(=O)NCCCc3ccc(Cl)nc3)c2[nH]1
Show InChI InChI=1S/C21H17ClFN5O/c22-17-8-3-13(12-26-17)2-1-10-25-21(29)16-9-11-24-20-18(16)27-19(28-20)14-4-6-15(23)7-5-14/h3-9,11-12H,1-2,10H2,(H,25,29)(H,24,27,28)
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n/an/a 17n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365603
PNG
(CHEMBL1957950)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C23H20ClFN4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(25)12-18(16)24/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
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n/an/a 20n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50220369
PNG
(CHEMBL399140 | N-(4-(methylsulfonamido)phenethyl)-...)
Show SMILES CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccccc2)cc1
Show InChI InChI=1S/C23H22N4O4S/c1-32(30,31)27-17-9-7-15(8-10-17)13-14-24-23(29)18-11-12-19(28)21-20(18)25-22(26-21)16-5-3-2-4-6-16/h2-12,27-28H,13-14H2,1H3,(H,24,29)(H,25,26)
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n/an/a 25n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta at 5 uM


Bioorg Med Chem Lett 17: 5686-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.056
BindingDB Entry DOI: 10.7270/Q2HH6JT3
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50365605
PNG
(CHEMBL1957952)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3nc([nH]c23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C29H25FN4O4S/c1-18-2-12-23(13-3-18)39(37,38)34-22-10-4-19(5-11-22)16-17-31-29(36)24-14-15-25(35)27-26(24)32-28(33-27)20-6-8-21(30)9-7-20/h2-15,34-35H,16-17H2,1H3,(H,31,36)(H,32,33)
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n/an/a 26n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 22: 1891-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.065
BindingDB Entry DOI: 10.7270/Q2SX6DQQ
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386924
PNG
(CHEMBL2048668)
Show SMILES CN(C)S(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc([nH]c23)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C23H23FN6O3S/c1-30(2)34(32,33)29-18-9-3-15(4-10-18)11-13-26-23(31)19-12-14-25-22-20(19)27-21(28-22)16-5-7-17(24)8-6-16/h3-10,12,14,29H,11,13H2,1-2H3,(H,26,31)(H,25,27,28)
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n/an/a 27n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50386930
PNG
(CHEMBL2048675)
Show SMILES Cc1ccncc1NC(=O)c1ccnc2nc([nH]c12)N1CCC(C1)c1ccccc1
Show InChI InChI=1/C23H22N6O/c1-15-7-10-24-13-19(15)26-22(30)18-8-11-25-21-20(18)27-23(28-21)29-12-9-17(14-29)16-5-3-2-4-6-16/h2-8,10-11,13,17H,9,12,14H2,1H3,(H,26,30)(H,25,27,28)
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n/an/a 30n/an/an/an/an/an/a



CrystalGenomics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human GSK3beta using phospho-CREB as substrate by beta counting method


Bioorg Med Chem Lett 22: 4221-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.060
BindingDB Entry DOI: 10.7270/Q2SQ91FN
More data for this
Ligand-Target Pair
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