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PubMed code 10465550

Compile data set for download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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 kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217006
PNG
(CHEMBL440684)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(O)C=C=C
Show InChI InChI=1S/C21H29NO2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22-24)5-7-16(14)17(18)8-11-20(19,21)2/h10,13,16-19,23-24H,1,4-9,11-12H2,2H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1
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PubMed
n/an/a 840n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217000
PNG
(CHEMBL303716)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H27NO2/c1-18-9-8-14-13-5-3-12(19-21)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20-21H,2-9H2,1H3/b19-12+/t13-,14+,15+,16-,17-,18-/m0/s1
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Article
PubMed
n/an/a 5.40E+3n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217005
PNG
(CHEMBL307896)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H27NO2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21-23)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22-23H,4-11H2,2H3/b21-14+/t15-,16+,17+,18-,19-,20-/m0/s1
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PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217003
PNG
(CHEMBL70688)
Show SMILES CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(N)=O)[C@H]2CC1
Show InChI InChI=1S/C20H31NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H2,21,22)/t16-,17+,19+,20+/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217007
PNG
(CHEMBL70488)
Show SMILES CC(C)c1ccc2c(CC[C@H]3[C@](C)(CN)CCC[C@]23C)c1
Show InChI InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1
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PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50442901
PNG
(ABIETIC ACID | Abietic Acid)
Show SMILES CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(O)=O)[C@H]2CC1
Show InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
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PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217004
PNG
(CHEMBL70925)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C\C(CC[C@]34C)=N\O)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/b20-13+/t12-,14+,15+,16+,17+,18+,19+/m1/s1
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n/an/a 3.60E+4n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217001
PNG
(CHEMBL304098)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4C\C(CC[C@]34C)=N\O)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/b20-13+/t12-,14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 5.10E+4n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50217002
PNG
(CHEMBL305511)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\CC(O)=O)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C20H29NO3/c1-20-9-8-15-14-5-3-13(21-11-19(23)24)10-12(14)2-4-16(15)17(20)6-7-18(20)22/h10,14-18,22H,2-9,11H2,1H3,(H,23,24)/b21-13+/t14-,15+,16+,17-,18-,20-/m0/s1
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PubMed
n/an/a 5.60E+4n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50080092
PNG
((17beta)-17-hydroxyestr-4-en-3-one | 17beta-hydrox...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
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Article
PubMed
n/an/a 1.20E+5n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (human)-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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PubMed
n/an/a>2.00E+6n/an/an/an/an/an/a



Metabolic& Cardiovascular Diesases Research, Novartis Institute for Biomedical Research, Summit, NJ 07901, USA.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against pyruvate dehydrogenase kinase was determined


Bioorg Med Chem Lett 9: 2223-8 (1999)


Article DOI: 10.1016/s0960-894x(99)00380-7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%