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Compile Data Set for Download or QSAR

Found 325 hits with Last Name = 'chuan' and Initial = 't'   
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
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50172920
PNG
(3-(6-(2-chlorophenylamino)-1H-indazol-3-yl)-N-(pip...)
Show SMILES Clc1ccccc1Nc1ccc2c(n[nH]c2c1)-c1cccc(c1)C(=O)NC1CCNCC1
Show InChI InChI=1S/C25H24ClN5O/c26-21-6-1-2-7-22(21)28-19-8-9-20-23(15-19)30-31-24(20)16-4-3-5-17(14-16)25(32)29-18-10-12-27-13-11-18/h1-9,14-15,18,27-28H,10-13H2,(H,29,32)(H,30,31)
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n/an/a 1.26n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by high throughput screening


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
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 1.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
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 1.40n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50172920
PNG
(3-(6-(2-chlorophenylamino)-1H-indazol-3-yl)-N-(pip...)
Show SMILES Clc1ccccc1Nc1ccc2c(n[nH]c2c1)-c1cccc(c1)C(=O)NC1CCNCC1
Show InChI InChI=1S/C25H24ClN5O/c26-21-6-1-2-7-22(21)28-19-8-9-20-23(15-19)30-31-24(20)16-4-3-5-17(14-16)25(32)29-18-10-12-27-13-11-18/h1-9,14-15,18,27-28H,10-13H2,(H,29,32)(H,30,31)
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n/an/a 3.98n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of p38alpha by high throughput screening


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50178832
PNG
(CHEMBL203535 | N-(2'-(phenylamino)-4,4'-bipyridin-...)
Show SMILES O=C(Nc1cc(ccn1)-c1ccnc(Nc2ccccc2)c1)C1CCOC1
Show InChI InChI=1S/C21H20N4O2/c26-21(17-8-11-27-14-17)25-20-13-16(7-10-23-20)15-6-9-22-19(12-15)24-18-4-2-1-3-5-18/h1-7,9-10,12-13,17H,8,11,14H2,(H,22,24)(H,23,25,26)
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n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by high throughput screening


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
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 7n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50380399
PNG
(CHEMBL2018302 | Tubastatin A | US10227295, Compoun...)
Show SMILES CN1CCc2c(C1)c1ccccc1n2Cc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)
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n/an/a 14n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human KDAC6 using acetylated p53 (379 to 382 residues) as substrate by fluorescence assay


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC1 using [3H]acetyl histone H4 peptide substrate incubated for 60 mins by scintillation counting method


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3 using [3H]acetyl histone H4 peptide substrate incubated for 60 mins by scintillation counting method


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC6 using [3H]acetyl histone H4 peptide substrate incubated for 60 mins by scintillation counting method


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50415616
PNG
(CHEMBL1087421)
Show SMILES COc1cc2CCN=C(c3ccc(Cl)c(Cl)c3)c2cc1Cl |t:7|
Show InChI InChI=1S/C16H12Cl3NO/c1-21-15-7-9-4-5-20-16(11(9)8-14(15)19)10-2-3-12(17)13(18)6-10/h2-3,6-8H,4-5H2,1H3
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n/an/a 50.1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of N-terminal histidine-tagged human full length JNK3 by radiometric filter binding assay


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H29N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,16,19,26,29-30H,5-8,11-13,24H2,(H2,25,31)/t19-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232926
PNG
(CHEMBL4080017)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC(C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C21H25N5O6S/c22-17(7-20(23)29)21(30)25-10-15(11-25)24-14-2-1-12-8-26(9-13(12)5-14)33(31,32)19-4-3-16(27)6-18(19)28/h1-6,15,17,24,27-28H,7-11,22H2,(H2,23,29)/t17-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232920
PNG
(CHEMBL4078432)
Show SMILES N[C@@H](CC(N)=O)C(=O)NCCCNc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C21H27N5O6S/c22-17(10-20(23)29)21(30)25-7-1-6-24-15-3-2-13-11-26(12-14(13)8-15)33(31,32)19-5-4-16(27)9-18(19)28/h2-5,8-9,17,24,27-28H,1,6-7,10-12,22H2,(H2,23,29)(H,25,30)/t17-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232912
PNG
(CHEMBL4104843)
Show SMILES N[C@@H](CO)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C22H28N4O6S/c23-19(13-27)22(30)25-7-5-16(6-8-25)24-17-2-1-14-11-26(12-15(14)9-17)33(31,32)21-4-3-18(28)10-20(21)29/h1-4,9-10,16,19,24,27-29H,5-8,11-13,23H2/t19-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232924
PNG
(CHEMBL4085424)
Show SMILES N[C@@H](CCC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C24H31N5O6S/c25-20(4-6-23(26)32)24(33)28-9-7-17(8-10-28)27-18-2-1-15-13-29(14-16(15)11-18)36(34,35)22-5-3-19(30)12-21(22)31/h1-3,5,11-12,17,20,27,30-31H,4,6-10,13-14,25H2,(H2,26,32)/t20-/m0/s1
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n/an/a 72n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM50172920
PNG
(3-(6-(2-chlorophenylamino)-1H-indazol-3-yl)-N-(pip...)
Show SMILES Clc1ccccc1Nc1ccc2c(n[nH]c2c1)-c1cccc(c1)C(=O)NC1CCNCC1
Show InChI InChI=1S/C25H24ClN5O/c26-21-6-1-2-7-22(21)28-19-8-9-20-23(15-19)30-31-24(20)16-4-3-5-17(14-16)25(32)29-18-10-12-27-13-11-18/h1-9,14-15,18,27-28H,10-13H2,(H,29,32)(H,30,31)
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n/an/a 79.4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK1 by high throughput screening


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H29N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,16,19,26,29-30H,5-8,11-13,24H2,(H2,25,31)/t19-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 in presence of E1 protein and PDC core E2/E3BP incubated for 10 mins by titration as...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232911
PNG
(CHEMBL4080613)
Show SMILES C[C@H](O)[C@H](N)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H30N4O6S/c1-14(28)22(24)23(31)26-8-6-17(7-9-26)25-18-3-2-15-12-27(13-16(15)10-18)34(32,33)21-5-4-19(29)11-20(21)30/h2-5,10-11,14,17,22,25,28-30H,6-9,12-13,24H2,1H3/t14-,22-/m0/s1
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n/an/a 91n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50415620
PNG
(CHEMBL1088633)
Show SMILES COc1cc2CCN=C(c3cccc(Cl)c3)c2cc1Cl |t:7|
Show InChI InChI=1S/C16H13Cl2NO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of N-terminal histidine-tagged human full length JNK3 by radiometric filter binding assay


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232915
PNG
(CHEMBL4066580)
Show SMILES OCC(O)CN1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C22H29N3O6S/c26-14-20(28)13-24-7-5-17(6-8-24)23-18-2-1-15-11-25(12-16(15)9-18)32(30,31)22-4-3-19(27)10-21(22)29/h1-4,9-10,17,20,23,26-29H,5-8,11-14H2
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n/an/a 154n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232916
PNG
(CHEMBL4087901)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC[C@@H](C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C22H27N5O6S/c23-18(9-21(24)30)22(31)26-6-5-16(12-26)25-15-2-1-13-10-27(11-14(13)7-15)34(32,33)20-4-3-17(28)8-19(20)29/h1-4,7-8,16,18,25,28-29H,5-6,9-12,23H2,(H2,24,30)/t16-,18-/m0/s1
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n/an/a 156n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232905
PNG
(CHEMBL4091824)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(NC3CCNCC3)cc2C1
Show InChI InChI=1S/C19H23N3O4S/c23-17-3-4-19(18(24)10-17)27(25,26)22-11-13-1-2-16(9-14(13)12-22)21-15-5-7-20-8-6-15/h1-4,9-10,15,20-21,23-24H,5-8,11-12H2
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n/an/a 195n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM86638
PNG
Show SMILES O=C(Nc1sc2CCCCc2c1C#N)c1cccc2ccccc12
Show InChI InChI=1S/C20H16N2OS/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human truncated JNK3


Bioorg Med Chem Lett 17: 1296-301 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.003
BindingDB Entry DOI: 10.7270/Q2TB1840
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50178832
PNG
(CHEMBL203535 | N-(2'-(phenylamino)-4,4'-bipyridin-...)
Show SMILES O=C(Nc1cc(ccn1)-c1ccnc(Nc2ccccc2)c1)C1CCOC1
Show InChI InChI=1S/C21H20N4O2/c26-21(17-8-11-27-14-17)25-20-13-16(7-10-23-20)15-6-9-22-19(12-15)24-18-4-2-1-3-5-18/h1-7,9-10,12-13,17H,8,11,14H2,(H,22,24)(H,23,25,26)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of p38alpha by high throughput screening


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232917
PNG
(CHEMBL4104250)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CC[C@H](C1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C22H27N5O6S/c23-18(9-21(24)30)22(31)26-6-5-16(12-26)25-15-2-1-13-10-27(11-14(13)7-15)34(32,33)20-4-3-17(28)8-19(20)29/h1-4,7-8,16,18,25,28-29H,5-6,9-12,23H2,(H2,24,30)/t16-,18+/m1/s1
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n/an/a 221n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50415620
PNG
(CHEMBL1088633)
Show SMILES COc1cc2CCN=C(c3cccc(Cl)c3)c2cc1Cl |t:7|
Show InChI InChI=1S/C16H13Cl2NO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50411406
PNG
(CHEMBL232601)
Show SMILES O=C(Nc1sc2N(CCCc2c1C#N)C(=O)C1CC1)c1cccc2ccccc12
Show InChI InChI=1S/C23H19N3O2S/c24-13-19-18-9-4-12-26(22(28)15-10-11-15)23(18)29-21(19)25-20(27)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,15H,4,9-12H2,(H,25,27)
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human truncated JNK3


Bioorg Med Chem Lett 17: 1296-301 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.003
BindingDB Entry DOI: 10.7270/Q2TB1840
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50411407
PNG
(CHEMBL232610)
Show SMILES O=C(Nc1sc2N(CCCc2c1C#N)C(=O)c1ccn[nH]1)c1cccc2ccccc12
Show InChI InChI=1S/C23H17N5O2S/c24-13-18-17-9-4-12-28(22(30)19-10-11-25-27-19)23(17)31-21(18)26-20(29)16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,10-11H,4,9,12H2,(H,25,27)(H,26,29)
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human truncated JNK3


Bioorg Med Chem Lett 17: 1296-301 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.003
BindingDB Entry DOI: 10.7270/Q2TB1840
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM81912
PNG
(DC23 | Resorcinol analog, 1)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1 |(.68,.63,;2.01,1.4,;2.01,2.94,;3.35,3.71,;4.68,2.94,;5.88,3.91,;7.36,3.51,;8.2,4.8,;7.23,6,;7.63,7.48,;5.8,5.45,;4.46,6.22,;3.13,5.44,;1.79,6.21,;1.79,7.76,;3.13,8.53,;3.13,10.06,;4.46,10.84,;5.8,10.07,;5.8,8.52,;4.46,7.76,;4.68,1.4,;6.01,.63,;3.35,.63,)|
Show InChI InChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
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n/an/a 280n/an/an/an/a7.525



University of Texas Southwestern Medical Center



Assay Description
To determine the IC50 for PDK inhibitors, a mixture containing 0.05-0.2 μM PDK, 6μM E1, with or without 0.5 μM of the PDC core E2/E3BP...


J Biol Chem 289: 4432-43 (2014)


Article DOI: 10.1074/jbc.M113.533885
BindingDB Entry DOI: 10.7270/Q2N58K7F
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H29N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,16,19,26,29-30H,5-8,11-13,24H2,(H2,25,31)/t19-/m0/s1
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n/an/a 284n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDK4 in presence of E1 protein incubated for 10 mins by titration assay


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50411406
PNG
(CHEMBL232601)
Show SMILES O=C(Nc1sc2N(CCCc2c1C#N)C(=O)C1CC1)c1cccc2ccccc12
Show InChI InChI=1S/C23H19N3O2S/c24-13-19-18-9-4-12-26(22(28)15-10-11-15)23(18)29-21(19)25-20(27)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,15H,4,9-12H2,(H,25,27)
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n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human JNK2alpha2


Bioorg Med Chem Lett 17: 1296-301 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.003
BindingDB Entry DOI: 10.7270/Q2TB1840
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM86638
PNG
Show SMILES O=C(Nc1sc2CCCCc2c1C#N)c1cccc2ccccc12
Show InChI InChI=1S/C20H16N2OS/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16/h1-2,5-8,10H,3-4,9,11H2,(H,22,23)
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n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human JNK2alpha2


Bioorg Med Chem Lett 17: 1296-301 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.003
BindingDB Entry DOI: 10.7270/Q2TB1840
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50415616
PNG
(CHEMBL1087421)
Show SMILES COc1cc2CCN=C(c3ccc(Cl)c(Cl)c3)c2cc1Cl |t:7|
Show InChI InChI=1S/C16H12Cl3NO/c1-21-15-7-9-4-5-20-16(11(9)8-14(15)19)10-2-3-12(17)13(18)6-10/h2-3,6-8H,4-5H2,1H3
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n/an/a 316n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232927
PNG
(CHEMBL4102687)
Show SMILES N[C@@H](CC(N)=O)C(=O)NCCNc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C20H25N5O6S/c21-16(9-19(22)28)20(29)24-6-5-23-14-2-1-12-10-25(11-13(12)7-14)32(30,31)18-4-3-15(26)8-17(18)27/h1-4,7-8,16,23,26-27H,5-6,9-11,21H2,(H2,22,28)(H,24,29)/t16-/m0/s1
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n/an/a 357n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM50178832
PNG
(CHEMBL203535 | N-(2'-(phenylamino)-4,4'-bipyridin-...)
Show SMILES O=C(Nc1cc(ccn1)-c1ccnc(Nc2ccccc2)c1)C1CCOC1
Show InChI InChI=1S/C21H20N4O2/c26-21(17-8-11-27-14-17)25-20-13-16(7-10-23-20)15-6-9-22-19(12-15)24-18-4-2-1-3-5-18/h1-7,9-10,12-13,17H,8,11,14H2,(H,22,24)(H,23,25,26)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK1 by high throughput screening


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50415612
PNG
(CHEMBL1083185)
Show SMILES COc1cc2CCN=C(c3cccc(Br)c3)c2cc1Cl |t:7|
Show InChI InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy


Bioorg Med Chem Lett 19: 2230-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.098
BindingDB Entry DOI: 10.7270/Q2Z320WR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50411413
PNG
(CHEMBL234838)
Show SMILES Fc1ccccc1C(=O)Nc1sc2CCCCc2c1C#N
Show InChI InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
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n/an/a 398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human truncated JNK3


Bioorg Med Chem Lett 17: 1296-301 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.003
BindingDB Entry DOI: 10.7270/Q2TB1840
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232921
PNG
(CHEMBL4080620)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(NC3CCN(Cc4ccccc4)CC3)cc2C1
Show InChI InChI=1S/C26H29N3O4S/c30-24-8-9-26(25(31)15-24)34(32,33)29-17-20-6-7-23(14-21(20)18-29)27-22-10-12-28(13-11-22)16-19-4-2-1-3-5-19/h1-9,14-15,22,27,30-31H,10-13,16-18H2
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n/an/a 416n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial


(Homo sapiens (Human))
BDBM50232913
PNG
(CHEMBL4103350)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H29N5O6S/c24-19(11-22(25)31)23(32)27-7-5-16(6-8-27)26-17-2-1-14-12-28(13-15(14)9-17)35(33,34)21-4-3-18(29)10-20(21)30/h1-4,9-10,16,19,26,29-30H,5-8,11-13,24H2,(H2,25,31)/t19-/m0/s1
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n/an/a 416n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDK4 in presence of E1 protein and PDC core E2/E3BP incubated for 10 mins by titration assay


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232910
PNG
(CHEMBL4097134)
Show SMILES O[C@@H]1CC(C[C@@H](O)[C@H]1O)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r,wU:5.5,7.8,wD:1.0,(30.24,-16.6,;29.48,-15.26,;27.95,-15.26,;27.18,-13.93,;27.95,-12.59,;29.49,-12.6,;30.27,-11.27,;30.26,-13.93,;31.8,-13.94,;25.64,-13.93,;24.87,-12.59,;24.87,-15.26,;25.64,-16.6,;24.87,-17.92,;23.33,-17.92,;22.56,-16.6,;23.33,-15.26,;22.56,-19.26,;21.02,-19.26,;20.25,-17.94,;18.72,-17.94,;17.96,-19.27,;16.46,-19.59,;16.3,-21.13,;17.71,-21.75,;18.73,-20.59,;20.26,-20.59,;14.96,-21.9,;15.73,-23.23,;14.19,-23.23,;13.63,-21.14,;13.63,-19.59,;12.29,-18.82,;10.96,-19.59,;9.63,-18.82,;10.96,-21.14,;12.3,-21.91,;12.3,-23.45,)|
Show InChI InChI=1S/C26H33N3O8S/c30-20-3-4-24(21(31)12-20)38(36,37)29-13-15-1-2-19(9-17(15)14-29)27-18-5-7-28(8-6-18)26(35)16-10-22(32)25(34)23(33)11-16/h1-4,9,12,16,18,22-23,25,27,30-34H,5-8,10-11,13-14H2/t16?,22-,23-,25-/m1/s1
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n/an/a 432n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227594
PNG
(PS10)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2cc(O)cc(O)c2C1
Show InChI InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
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n/an/a 456n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50148630
PNG
(CHEMBL3771206)
Show SMILES CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2ccc(CNC(=O)C[C@H](OC1=O)\C=C\CCSC(C)=O)cc2 |r,wU:22.27,wD:3.2,7.7,c:11,(-2.44,-5.97,;-3.02,-4.88,;-4.25,-4.85,;-2.21,-3.56,;-3.34,-2.53,;-4.03,-1.15,;-5.22,-1.48,;-4.17,.39,;-3.28,-.46,;-2.34,.31,;-1.66,1.69,;-2.82,3.1,;-3.75,1.87,;-1.51,3.91,;-.42,1.95,;1.1,1.67,;2.82,3.1,;3.75,1.87,;4.17,.39,;4.03,-1.15,;5.22,-1.48,;3.34,-2.53,;2.21,-3.56,;.77,-4.12,;-.77,-4.12,;-1,-5.33,;3.02,-4.88,;4.56,-4.83,;5.38,-6.14,;6.92,-6.09,;7.73,-7.4,;9.27,-7.35,;9.85,-6.26,;9.92,-8.39,;1.51,3.91,;,4.19,)|
Show InChI InChI=1S/C26H33N3O5S2/c1-16(2)22-24(32)34-20(7-5-6-12-35-17(3)30)13-21(31)27-14-18-8-10-19(11-9-18)23-29-26(4,15-36-23)25(33)28-22/h5,7-11,16,20,22H,6,12-15H2,1-4H3,(H,27,31)(H,28,33)/b7-5+/t20-,22+,26+/m1/s1
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n/an/a 470n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC3


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50397360
PNG
(CHEMBL2170177 | US10188756, Compound CN110)
Show SMILES COc1ccc(Cn2ccc3ccc(cc23)C(=O)NO)cc1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)
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n/an/a 490n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8 preincubated for 15 mins followed by acetyl-Gly-Ala-(N-acetyl-Lys)-amino-4-methylcoumarin substrate addition measured after...


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
Histone deacetylase 8


(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 500n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human KDAC8


J Med Chem 59: 1613-33 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01632
BindingDB Entry DOI: 10.7270/Q2SB47MP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50411417
PNG
(CHEMBL391656)
Show SMILES O=C(Nc1sc2N(Cc3cccnc3)CCCc2c1C#N)c1cccc2ccccc12
Show InChI InChI=1S/C25H20N4OS/c26-14-22-21-11-5-13-29(16-17-6-4-12-27-15-17)25(21)31-24(22)28-23(30)20-10-3-8-18-7-1-2-9-19(18)20/h1-4,6-10,12,15H,5,11,13,16H2,(H,28,30)
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n/an/a 501n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human truncated JNK3


Bioorg Med Chem Lett 17: 1296-301 (2007)


Article DOI: 10.1016/j.bmcl.2006.12.003
BindingDB Entry DOI: 10.7270/Q2TB1840
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232925
PNG
(CHEMBL4095603)
Show SMILES OC(=O)c1ccccc1C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C27H27N3O7S/c31-21-7-8-25(24(32)14-21)38(36,37)30-15-17-5-6-20(13-18(17)16-30)28-19-9-11-29(12-10-19)26(33)22-3-1-2-4-23(22)27(34)35/h1-8,13-14,19,28,31-32H,9-12,15-16H2,(H,34,35)
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n/an/a 565n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227593
PNG
(PS8)
Show SMILES Oc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
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n/an/a 570n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232914
PNG
(CHEMBL4075193)
Show SMILES NCCCC[C@H](N)C(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C25H35N5O5S/c26-10-2-1-3-22(27)25(33)29-11-8-19(9-12-29)28-20-5-4-17-15-30(16-18(17)13-20)36(34,35)24-7-6-21(31)14-23(24)32/h4-7,13-14,19,22,28,31-32H,1-3,8-12,15-16,26-27H2/t22-/m0/s1
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n/an/a 580n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232923
PNG
(CHEMBL4069937)
Show SMILES OC(=O)CCCCCCCC(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C28H37N3O7S/c32-24-10-11-26(25(33)17-24)39(37,38)31-18-20-8-9-23(16-21(20)19-31)29-22-12-14-30(15-13-22)27(34)6-4-2-1-3-5-7-28(35)36/h8-11,16-17,22,29,32-33H,1-7,12-15,18-19H2,(H,35,36)
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n/an/a 629n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1...


J Med Chem 60: 1142-1150 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01540
BindingDB Entry DOI: 10.7270/Q2BP0514
More data for this
Ligand-Target Pair
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