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Compile Data Set for Download or QSAR

Found 74 hits with Last Name = 'tso' and Initial = 'sc'   
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
[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
[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
[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)
[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
[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
[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
[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))
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 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)
[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
[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 710n/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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50232918
PNG
(CHEMBL4096523)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCN(CC1)c1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C22H27N5O6S/c23-18(11-21(24)30)22(31)26-7-5-25(6-8-26)16-2-1-14-12-27(13-15(14)9-16)34(32,33)20-4-3-17(28)10-19(20)29/h1-4,9-10,18,28-29H,5-8,11-13,23H2,(H2,24,30)/t18-/m0/s1
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n/an/a 767n/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))
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 770n/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 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 800n/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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, 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 840n/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))
BDBM227591
PNG
(PA7)
Show SMILES Oc1ccc(C(=O)N2Cc3ccccc3C2)c(O)c1
Show InChI InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2
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n/an/a 1.05E+3n/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 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 1.07E+3n/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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, 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 1.10E+3n/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 2, mitochondrial


(Homo sapiens (Human))
BDBM50232904
PNG
(CHEMBL4104853)
Show SMILES Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C14H14N2O4S/c15-11-2-1-9-7-16(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,17-18H,7-8,15H2
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n/an/a 1.18E+3n/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))
BDBM50232906
PNG
(CHEMBL4070980)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(NC3CCCCC3)cc2C1
Show InChI InChI=1S/C20H24N2O4S/c23-18-8-9-20(19(24)11-18)27(25,26)22-12-14-6-7-17(10-15(14)13-22)21-16-4-2-1-3-5-16/h6-11,16,21,23-24H,1-5,12-13H2
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n/an/a 1.20E+3n/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))
BDBM50232907
PNG
(CHEMBL4081559)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(cc2C1)N1CCNCC1
Show InChI InChI=1S/C18H21N3O4S/c22-16-3-4-18(17(23)10-16)26(24,25)21-11-13-1-2-15(9-14(13)12-21)20-7-5-19-6-8-20/h1-4,9-10,19,22-23H,5-8,11-12H2
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n/an/a 1.35E+3n/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))
BDBM50232919
PNG
(CHEMBL4069290)
Show SMILES N[C@@H](CC(N)=O)C(=O)N1CCCN(CC1)c1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O |r|
Show InChI InChI=1S/C23H29N5O6S/c24-19(12-22(25)31)23(32)27-7-1-6-26(8-9-27)17-3-2-15-13-28(14-16(15)10-17)35(33,34)21-5-4-18(29)11-20(21)30/h2-5,10-11,19,29-30H,1,6-9,12-14,24H2,(H2,25,31)/t19-/m0/s1
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n/an/a 1.51E+3n/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))
BDBM50232909
PNG
(CHEMBL4089424)
Show SMILES OC(=O)CCCCC(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C25H31N3O7S/c29-21-7-8-23(22(30)14-21)36(34,35)28-15-17-5-6-20(13-18(17)16-28)26-19-9-11-27(12-10-19)24(31)3-1-2-4-25(32)33/h5-8,13-14,19,26,29-30H,1-4,9-12,15-16H2,(H,32,33)
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n/an/a 1.61E+3n/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))
BDBM50232908
PNG
(CHEMBL4061270)
Show SMILES OC(=O)CC(=O)N1CCC(CC1)Nc1ccc2CN(Cc2c1)S(=O)(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C22H25N3O7S/c26-18-3-4-20(19(27)10-18)33(31,32)25-12-14-1-2-17(9-15(14)13-25)23-16-5-7-24(8-6-16)21(28)11-22(29)30/h1-4,9-10,16,23,26-27H,5-8,11-13H2,(H,29,30)
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n/an/a 1.66E+3n/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 3, 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 1.71E+3n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDK3 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 4, mitochondrial


(Homo sapiens (Human))
BDBM227590
PNG
(PA1)
Show SMILES Oc1cc(O)c(cc1Br)C(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2
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n/an/a 1.86E+3n/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 1, 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 2.06E+3n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDK1 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 1, 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 2.07E+3n/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 2, mitochondrial


(Homo sapiens (Human))
BDBM227592
PNG
(PS2)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2
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n/an/a 2.11E+3n/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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, 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 2.14E+3n/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))
BDBM227592
PNG
(PS2)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2
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n/an/a 2.20E+3n/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 1, 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 2.50E+3n/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 1, 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 2.54E+3n/an/an/an/an/an/a



National Institute of Biological Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PDK1 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
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, 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 2.55E+3n/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 2, 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 3.82E+3n/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 2, mitochondrial


(Homo sapiens (Human))
BDBM50232922
PNG
(CHEMBL4099564)
Show SMILES Oc1ccc(c(O)c1)S(=O)(=O)N1Cc2ccc(cc2C1)N1CCCCC1
Show InChI InChI=1S/C19H22N2O4S/c22-17-6-7-19(18(23)11-17)26(24,25)21-12-14-4-5-16(10-15(14)13-21)20-8-2-1-3-9-20/h4-7,10-11,22-23H,1-3,8-9,12-13H2
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n/an/a 4.37E+3n/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))
BDBM227591
PNG
(PA7)
Show SMILES Oc1ccc(C(=O)N2Cc3ccccc3C2)c(O)c1
Show InChI InChI=1S/C15H13NO3/c17-12-5-6-13(14(18)7-12)15(19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17-18H,8-9H2
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n/an/a 5.68E+3n/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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM227590
PNG
(PA1)
Show SMILES Oc1cc(O)c(cc1Br)C(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2
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n/an/a 6.78E+3n/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
3D
3D Structure (crystal)
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