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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Pyruvate dehydrogenase kinase 4 (PDK4)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM81912
PNG
(DC23 | Resorcinol analog, 1)
Show SMILES Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1
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)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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 1.74E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant PDHK4 (unknown origin) expressed in Escherichia coli incubated for 1 hr by ELISA


J Med Chem 57: 9832-43 (2014)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM50275499
PNG
(2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo-[1,5-a]...)
Show SMILES Fc1ccc(cc1)-c1nn2ccccc2c1-c1ccncc1
Show InChI InChI=1S/C18H12FN3/c19-15-6-4-14(5-7-15)18-17(13-8-10-20-11-9-13)16-3-1-2-12-22(16)21-18/h1-12H
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of PDHK4 (unknown origin)


Bioorg Med Chem Lett 18: 5428-30 (2008)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM32362
PNG
(5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]m...)
Show SMILES COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
Show InChI InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a>2.80E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged PDHK4 using biotin-YHGHSMSDPGVSYRRR-amide as substrate after 20 mins by scintillation proximity assay


Proc Natl Acad Sci U S A 102: 16078-83 (2005)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 4 (PDK4)


(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 8.00E+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)

More data for this
Ligand-Target Pair