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Compile Data Set for Download or QSAR

Found 102 hits with Last Name = 'walpita' and Initial = 'd'   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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<0.200<-55.4 1n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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1.5 -50.4 13n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM178095
PNG
(BRD2492)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccncc1
Show InChI InChI=1S/C20H18N4O2/c1-13(25)23-17-5-2-15(3-6-17)20(26)24-19-12-16(4-7-18(19)21)14-8-10-22-11-9-14/h2-12H,21H2,1H3,(H,23,25)(H,24,26)
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3 -48.6 2n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM178095
PNG
(BRD2492)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccncc1
Show InChI InChI=1S/C20H18N4O2/c1-13(25)23-17-5-2-15(3-6-17)20(26)24-19-12-16(4-7-18(19)21)14-8-10-22-11-9-14/h2-12H,21H2,1H3,(H,23,25)(H,24,26)
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14 -44.8 19n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19422
PNG
(4-(acetylamino)-N-(2-amino-phenyl) benzamide | CI-...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
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25 -43.4 46n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM178100
PNG
(BRD3308)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(F)cc1N
Show InChI InChI=1S/C15H14FN3O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-7-4-11(16)8-13(14)17/h2-8H,17H2,1H3,(H,18,20)(H,19,21)
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29 -43.0 64n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19422
PNG
(4-(acetylamino)-N-(2-amino-phenyl) benzamide | CI-...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
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37 -42.4 41n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19422
PNG
(4-(acetylamino)-N-(2-amino-phenyl) benzamide | CI-...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N
Show InChI InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
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223 -38.0 147n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19423
PNG
(HDAC inhibitor, Compound 1 | N-[2-amino-5-(thiophe...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1cccs1
Show InChI InChI=1S/C19H17N3O2S/c1-12(23)21-15-7-4-13(5-8-15)19(24)22-17-11-14(6-9-16(17)20)18-3-2-10-25-18/h2-11H,20H2,1H3,(H,21,23)(H,22,24)
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500 -36.0 398n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM178100
PNG
(BRD3308)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(F)cc1N
Show InChI InChI=1S/C15H14FN3O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-7-4-11(16)8-13(14)17/h2-8H,17H2,1H3,(H,18,20)(H,19,21)
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5.10E+3 -30.2 1.08E+3n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM178100
PNG
(BRD3308)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(F)cc1N
Show InChI InChI=1S/C15H14FN3O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-7-4-11(16)8-13(14)17/h2-8H,17H2,1H3,(H,18,20)(H,19,21)
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6.30E+3 -29.7 1.15E+3n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM178095
PNG
(BRD2492)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(ccc1N)-c1ccncc1
Show InChI InChI=1S/C20H18N4O2/c1-13(25)23-17-5-2-15(3-6-17)20(26)24-19-12-16(4-7-18(19)21)14-8-10-22-11-9-14/h2-12H,21H2,1H3,(H,23,25)(H,24,26)
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1.40E+4 -27.7 2.08E+3n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
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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PubMed
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 1n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 2n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 2n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 3n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 4n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 11n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
Histone deacetylase 5


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 92n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
Histone deacetylase 3


(Homo sapiens (Human))
BDBM178097
PNG
(4-Acetamido-N-(2-amino-5-fluorophenyl)benzamide (7...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(F)ccc1N
Show InChI InChI=1S/C15H14FN3O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-8-11(16)4-7-13(14)17/h2-8H,17H2,1H3,(H,18,20)(H,19,21)
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n/an/a 106n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM178097
PNG
(4-Acetamido-N-(2-amino-5-fluorophenyl)benzamide (7...)
Show SMILES CC(=O)Nc1ccc(cc1)C(=O)Nc1cc(F)ccc1N
Show InChI InChI=1S/C15H14FN3O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-8-11(16)4-7-13(14)17/h2-8H,17H2,1H3,(H,18,20)(H,19,21)
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n/an/a 153n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
Histone deacetylase 8


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 231n/an/an/an/a7.425



Broad Institute of Harvard and MIT



Assay Description
Purified HDAC1-9 (0.5~5 nM) were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated peptide substrate A or B and test compound for ...


ACS Chem Biol 11: 363-74 (2016)


Article DOI: 10.1021/acschembio.5b00640
BindingDB Entry DOI: 10.7270/Q2BZ64T2
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
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