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Compile Data Set for Download or QSAR

Found 19 hits of ic50 for monomerid = 50236530   
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 4, 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 21n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK4 (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 1, 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 35n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2 (short) 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 1, 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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TBA

Assay Description
Inhibition of human recombinant PDHK1 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme c...


Citation and Details

Article DOI: 10.1016/j.bmc.2021.116514
BindingDB Entry DOI: 10.7270/Q20K2DGG
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 1, 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 42n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK1 (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 2, 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 65n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PDHK2 (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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, 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 80n/an/an/an/an/an/a



Jiangsu Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK2 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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, 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 PDK2 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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, 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 84n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PDHK2 (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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, 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 PDK1 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 1, 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 PDK1 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 4, 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 PDHK4 (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))
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 4, 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 PDK4 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 4, 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 PDK4 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 1, 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 573n/an/an/an/an/an/a



Vernalis (R&D) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of PDHK1 in human PC3 cells assessed as decrease in phosphorylation of E1alpha subunit at serine 293 residue after 1 hr by ELISA


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
Heat shock protein HSP 90-alpha/90-beta


(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>1.00E+4n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of HSP90 (unknown origin)


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