Found 8 hits Enz. Inhib. hit(s) with Target = '[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial' and Ligand = 'BDBM50236530' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236530
(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) | PDB
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| Article PubMed
| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd.
Curated by ChEMBL
| Assay Description Inhibition of fluorescein-labelled VER160364 binding to PDHK1 (unknown origin) after 90 mins by fluorescence polarization assay |
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
(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) | PDB
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| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
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 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236530
(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) | PDB
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| Article PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB
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| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/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 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236530
(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) | PDB
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| Article PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
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
(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) | PDB
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CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
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
(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) | PDB
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CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 573 | n/a | n/a | n/a | n/a | n/a | n/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 | |
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
(Homo sapiens (Human)) | BDBM50236530
(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) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd.
Curated by ChEMBL
| Assay Description Inhibition of [3H]WIN-35428 binding to dopamine transporter (DAT) of cynomolgus monkey caudate-putamen |
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 | |