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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))
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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n/an/a 840n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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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n/an/a 5.40E+3n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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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n/an/a 5.80E+3n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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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n/an/a 9.50E+3n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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=1/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+/s2
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n/an/a 2.00E+4n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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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n/an/a 5.60E+4n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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=1/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-/s2
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n/an/a 1.20E+5n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(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>2.00E+6n/an/an/an/an/an/a



Novartis Institute for BioMedical Research

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
BindingDB Entry DOI: 10.7270/Q2RN3B1Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%