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Compile Data Set for Download or QSAR

Found 35 hits of ic50 data for polymerid = 9750   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526770
PNG
(CHEMBL4519504)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(I)o1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C21H19IN2O5/c1-23(2)20(27)13-3-5-14(6-4-13)24(12-16-8-10-19(22)29-16)21(28)17-9-7-15(25)11-18(17)26/h3-11,25-26H,12H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
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n/an/a 26n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
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Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by DELFIA

J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526757
PNG
(CHEMBL4575355)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(Br)o1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C21H19BrN2O5/c1-23(2)20(27)13-3-5-14(6-4-13)24(12-16-8-10-19(22)29-16)21(28)17-9-7-15(25)11-18(17)26/h3-11,25-26H,12H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526772
PNG
(CHEMBL4461160)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ncc(Br)s1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C20H18BrN3O4S/c1-23(2)19(27)12-3-5-13(6-4-12)24(11-18-22-10-17(21)29-18)20(28)15-8-7-14(25)9-16(15)26/h3-10,25-26H,11H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526758
PNG
(CHEMBL4570690)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccco1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C21H20N2O5/c1-22(2)20(26)14-5-7-15(8-6-14)23(13-17-4-3-11-28-17)21(27)18-10-9-16(24)12-19(18)25/h3-12,24-25H,13H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526756
PNG
(CHEMBL4591977)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1cc(Br)cs1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C21H19BrN2O4S/c1-23(2)20(27)13-3-5-15(6-4-13)24(11-17-9-14(22)12-29-17)21(28)18-8-7-16(25)10-19(18)26/h3-10,12,25-26H,11H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526759
PNG
(CHEMBL4452536)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1cnc(Br)s1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C20H18BrN3O4S/c1-23(2)18(27)12-3-5-13(6-4-12)24(11-15-10-22-20(21)29-15)19(28)16-8-7-14(25)9-17(16)26/h3-10,25-26H,11H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526780
PNG
(CHEMBL4551410)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(Br)s1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C21H19BrN2O4S/c1-23(2)20(27)13-3-5-14(6-4-13)24(12-16-8-10-19(22)29-16)21(28)17-9-7-15(25)11-18(17)26/h3-11,25-26H,12H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526771
PNG
(CHEMBL4513465)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(s1)C#N)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C22H19N3O4S/c1-24(2)21(28)14-3-5-15(6-4-14)25(13-18-9-8-17(12-23)30-18)22(29)19-10-7-16(26)11-20(19)27/h3-11,26-27H,13H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
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Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50236530
PNG
(CHEMBL3727577)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CNC(=O)C(F)F)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
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Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526774
PNG
(CHEMBL4540811)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(O)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C23H22N2O5/c1-24(2)22(29)16-5-7-17(8-6-16)25(14-15-3-9-18(26)10-4-15)23(30)20-12-11-19(27)13-21(20)28/h3-13,26-28H,14H2,1-2H3
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n/an/a 136n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526777
PNG
(CHEMBL4434941)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C23H21FN2O3/c1-25(2)22(28)17-5-11-20(12-6-17)26(15-16-3-9-19(24)10-4-16)23(29)18-7-13-21(27)14-8-18/h3-14,27H,15H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526769
PNG
(CHEMBL4587341)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(Cl)o1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C21H19ClN2O5/c1-23(2)20(27)13-3-5-14(6-4-13)24(12-16-8-10-19(22)29-16)21(28)17-9-7-15(25)11-18(17)26/h3-11,25-26H,12H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526773
PNG
(CHEMBL4558944)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(F)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C23H21FN2O4/c1-25(2)22(29)16-5-9-18(10-6-16)26(14-15-3-7-17(24)8-4-15)23(30)20-12-11-19(27)13-21(20)28/h3-13,27-28H,14H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526784
PNG
(CHEMBL4558837)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(C)o1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C22H22N2O5/c1-14-4-10-18(29-14)13-24(22(28)19-11-9-17(25)12-20(19)26)16-7-5-15(6-8-16)21(27)23(2)3/h4-12,25-26H,13H2,1-3H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526764
PNG
(CHEMBL4561336)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(Cc1ccc(cc1)C#N)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C24H21N3O4/c1-26(2)23(30)18-7-9-19(10-8-18)27(15-17-5-3-16(14-25)4-6-17)24(31)21-12-11-20(28)13-22(21)29/h3-13,28-29H,15H2,1-2H3
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Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50526768
PNG
(CHEMBL4579724)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(CC1CCCCC1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C23H28N2O4/c1-24(2)22(28)17-8-10-18(11-9-17)25(15-16-6-4-3-5-7-16)23(29)20-13-12-19(26)14-21(20)27/h8-14,16,26-27H,3-7,15H2,1-2H3
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n/an/a 858n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin) by radiometric biochemical kinase assay

J Med Chem 62: 8461-8479 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00565
BindingDB Entry DOI: 10.7270/Q2DB859X
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 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 3, mitochondrial


(Homo sapiens (Human))		BDBM50529881
PNG
(CHEMBL4434895)
Show SMILES CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
Show InChI InChI=1S/C26H30N2O4S/c1-21(2)17-27-33(30,31)25-15-13-24(14-16-25)32-20-26(29)28(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23/h3-16,21,27H,17-20H2,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50529881
PNG
(CHEMBL4434895)
Show SMILES CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
Show InChI InChI=1S/C26H30N2O4S/c1-21(2)17-27-33(30,31)25-15-13-24(14-16-25)32-20-26(29)28(18-22-9-5-3-6-10-22)19-23-11-7-4-8-12-23/h3-16,21,27H,17-20H2,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50032655
PNG
(CHEMBL3354665)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)\C=C\c1noc(c1-c1ccc(O)cc1)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C29H26ClN3O6/c1-38-26-5-3-2-4-23(26)32-12-14-33(15-13-32)27(37)11-10-22-28(18-6-8-19(34)9-7-18)29(39-31-22)20-16-21(30)25(36)17-24(20)35/h2-11,16-17,34-36H,12-15H2,1H3/b11-10+
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n/an/a 5.34E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant PDHK3 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA

J Med Chem 57: 9832-43 (2014)


Article DOI: 10.1021/jm5010144
BindingDB Entry DOI: 10.7270/Q2P270R1
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50529878
PNG
(CHEMBL4476534)
Show SMILES Cc1cccc(NC(=O)CSc2n[nH]c(n2)-c2ccccc2O)c1C
Show InChI InChI=1S/C18H18N4O2S/c1-11-6-5-8-14(12(11)2)19-16(24)10-25-18-20-17(21-22-18)13-7-3-4-9-15(13)23/h3-9,23H,10H2,1-2H3,(H,19,24)(H,20,21,22)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50529878
PNG
(CHEMBL4476534)
Show SMILES Cc1cccc(NC(=O)CSc2n[nH]c(n2)-c2ccccc2O)c1C
Show InChI InChI=1S/C18H18N4O2S/c1-11-6-5-8-14(12(11)2)19-16(24)10-25-18-20-17(21-22-18)13-7-3-4-9-15(13)23/h3-9,23H,10H2,1-2H3,(H,19,24)(H,20,21,22)
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n/an/a 5.70E+3n/an/an/an/an/an/a



Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50529879
PNG
(CHEMBL4434775)
Show SMILES C[C@H]1CCc2c(C1)sc1nc(SCCN3CCCC3)n(N)c(=O)c21 |r|
Show InChI InChI=1S/C17H24N4OS2/c1-11-4-5-12-13(10-11)24-15-14(12)16(22)21(18)17(19-15)23-9-8-20-6-2-3-7-20/h11H,2-10,18H2,1H3/t11-/m0/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50529879
PNG
(CHEMBL4434775)
Show SMILES C[C@H]1CCc2c(C1)sc1nc(SCCN3CCCC3)n(N)c(=O)c21 |r|
Show InChI InChI=1S/C17H24N4OS2/c1-11-4-5-12-13(10-11)24-15-14(12)16(22)21(18)17(19-15)23-9-8-20-6-2-3-7-20/h11H,2-10,18H2,1H3/t11-/m0/s1
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n/an/a 8.30E+3n/an/an/an/an/an/a



Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK3 expressed in Escherichia coli using PDH E1 as substrate measured after 30 mins by Kinase-Glo luminesc...

Eur J Med Chem 164: 252-262 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.051
BindingDB Entry DOI: 10.7270/Q2183B0Z
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM50571960
PNG
(CHEMBL4848983)
Show SMILES CNc1cccc2c1NC(=O)C2(C)C
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n/an/a 8.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human PDHK3 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116283
BindingDB Entry DOI: 10.7270/Q22V2KXR
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 1.37E+4n/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 3, 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 2.13E+4n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2 (long) by [3H]-spiperone displacement.

J Med Chem 60: 2271-2286 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01478
BindingDB Entry DOI: 10.7270/Q2XG9TDJ
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, 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 2.13E+4n/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 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 4.58E+4n/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 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))		BDBM50347503
PNG
(RADICICOL)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 |r,w:9.10,7.8|
Show InChI InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15+/m1/s1
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n/an/a 2.30E+5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PDHK3 (unknown origin)

J Med Chem 57: 9832-43 (2014)


Article DOI: 10.1021/jm5010144
BindingDB Entry DOI: 10.7270/Q2P270R1
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial


(Homo sapiens (Human))		BDBM227588
PNG
(DCA)
Show SMILES OC(=O)C(Cl)Cl
Show InChI InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
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n/an/a 5.56E+6n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA

J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair