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Compile Data Set for Download or QSAR

Found 2662 hits Enz. Inhib. hit(s) with Target = 'Pyruvate dehydrogenase kinase'   
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
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361649
PNG
(CHEMBL1938415)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-9-16(21-23(26)28-12-29-24(21)32)22(33)18-7-27-8-20(30-18)31-19-11-34-10-17(19)14-3-5-15(25)6-4-14/h3-9,12-13,17,19H,10-11H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361648
PNG
(CHEMBL1940246)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C25H26FN7O/c1-14(2)33-12-18(22-24(27)29-13-30-25(22)33)23(34)20-10-28-11-21(32-20)31-19-5-3-4-17(19)15-6-8-16(26)9-7-15/h6-14,17,19H,3-5H2,1-2H3,(H,31,32)(H2,27,29,30)/t17-,19-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361642
PNG
(CHEMBL1940251)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C25H25FN8O2/c1-14(2)34-11-17(21-24(27)29-12-30-25(21)34)23(36)19-9-28-10-20(32-19)31-18-7-8-33(13-35)22(18)15-3-5-16(26)6-4-15/h3-6,9-14,18,22H,7-8H2,1-2H3,(H,31,32)(H2,27,29,30)/t18-,22-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence...


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361641
PNG
(CHEMBL1940247)
Show SMILES CC(C)n1cc(C(=O)c2cncc(n2)N(C)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)c2c(N)ncnc12
Show InChI InChI=1S/C26H28FN7O/c1-15(2)34-13-19(23-25(28)30-14-31-26(23)34)24(35)20-11-29-12-22(32-20)33(3)21-6-4-5-18(21)16-7-9-17(27)10-8-16/h7-15,18,21H,4-6H2,1-3H3,(H2,28,30,31)/t18-,21-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361652
PNG
(CHEMBL1940250)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1
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1n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237390
PNG
(CHEMBL4099635)
Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
Show InChI InChI=1S/C12H20N2O2S4/c17-11(13-3-1-7-15-9-5-13)19-20-12(18)14-4-2-8-16-10-6-14/h1-10H2
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1.10n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236039
PNG
(CHEMBL4092859)
Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237411
PNG
(CHEMBL4081635)
Show SMILES COC[C@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@@H]1COC
Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361650
PNG
(CHEMBL1940248)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCO[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C24H24FN7O2/c1-13(2)32-11-16(20-23(26)28-12-29-24(20)32)21(33)18-9-27-10-19(31-18)30-17-7-8-34-22(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,22H,7-8H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,22-/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361644
PNG
(CHEMBL1940253)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN([C@@H]3c3ccccc3)C(C)=O)n2)c2c(N)ncnc12
Show InChI InChI=1S/C26H28N8O2/c1-15(2)34-13-18(22-25(27)29-14-30-26(22)34)24(36)20-11-28-12-21(32-20)31-19-9-10-33(16(3)35)23(19)17-7-5-4-6-8-17/h4-8,11-15,19,23H,9-10H2,1-3H3,(H,31,32)(H2,27,29,30)/t19-,23-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence...


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361643
PNG
(CHEMBL1940252)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN([C@@H]3c3ccc(F)cc3)C(C)=O)n2)c2c(N)ncnc12
Show InChI InChI=1S/C26H27FN8O2/c1-14(2)35-12-18(22-25(28)30-13-31-26(22)35)24(37)20-10-29-11-21(33-20)32-19-8-9-34(15(3)36)23(19)16-4-6-17(27)7-5-16/h4-7,10-14,19,23H,8-9H2,1-3H3,(H,32,33)(H2,28,30,31)/t19-,23-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence...


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50414944
PNG
(CHEMBL121556 | NSC-402538)
Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2
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1.80n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361653
PNG
(CHEMBL1940245)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C25H27N7O/c1-15(2)32-13-18(22-24(26)28-14-29-25(22)32)23(33)20-11-27-12-21(31-20)30-19-10-6-9-17(19)16-7-4-3-5-8-16/h3-5,7-8,11-15,17,19H,6,9-10H2,1-2H3,(H,30,31)(H2,26,28,29)/t17-,19-/m1/s1
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2n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361651
PNG
(CHEMBL1940249)
Show SMILES CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C24H25FN8O/c1-13(2)33-11-17(21-23(26)29-12-30-24(21)33)22(34)19-9-28-10-20(32-19)31-18-8-27-7-16(18)14-3-5-15(25)6-4-14/h3-6,9-13,16,18,27H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t16-,18-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50414944
PNG
(CHEMBL121556 | NSC-402538)
Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2
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4.60n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50236039
PNG
(CHEMBL4092859)
Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
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7n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237381
PNG
(CHEMBL4081482)
Show SMILES OC1CN(C1)C(=S)SSC(=S)N1CC(O)C1
Show InChI InChI=1S/C8H12N2O2S4/c11-5-1-9(2-5)7(13)15-16-8(14)10-3-6(12)4-10/h5-6,11-12H,1-4H2
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8.70n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity against human melanocortin receptor hMC31R measured as percent cAMP accumulation at the concentration of 50 uM


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50237390
PNG
(CHEMBL4099635)
Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
Show InChI InChI=1S/C12H20N2O2S4/c17-11(13-3-1-7-15-9-5-13)19-20-12(18)14-4-2-8-16-10-6-14/h1-10H2
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13n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK2 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236511
PNG
(CHEMBL3718319)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)C(=O)N(C)Cc1ccc2nccnc2c1
Show InChI InChI=1S/C28H26N4O4/c1-17-3-5-19-14-20(6-10-25(19)32(17)28(36)22-8-7-21(33)15-26(22)34)27(35)31(2)16-18-4-9-23-24(13-18)30-12-11-29-23/h4,6-15,17,33-34H,3,5,16H2,1-2H3/t17-/m0/s1
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16n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity towards human Dopamine receptor D2 (long) 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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237412
PNG
(CHEMBL4090859)
Show SMILES C1CCc2nc(SSc3nc4CCCCCc4s3)sc2CC1
Show InChI InChI=1S/C16H20N2S4/c1-3-7-11-13(9-5-1)19-15(17-11)21-22-16-18-12-8-4-2-6-10-14(12)20-16/h1-10H2
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18n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236516
PNG
(CHEMBL3731789)
Show SMILES CN(Cc1ccc2nccnc2c1)C(=O)c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C31H26N4O4/c1-34(19-22-7-14-27-28(17-22)33-16-15-32-27)30(38)23-8-10-24(11-9-23)35(20-21-5-3-2-4-6-21)31(39)26-13-12-25(36)18-29(26)37/h2-18,36-37H,19-20H2,1H3
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26n/an/an/an/an/an/an/an/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[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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28n/an/an/an/an/an/an/an/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 kinase 3 (PDK3)


(Homo sapiens (Human))
BDBM50414944
PNG
(CHEMBL121556 | NSC-402538)
Show SMILES S=C(SSC(=S)N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C10H16N2O2S4/c15-9(11-1-5-13-6-2-11)17-18-10(16)12-3-7-14-8-4-12/h1-8H2
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29n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase 3 (PDK3)


(Homo sapiens (Human))
BDBM50236039
PNG
(CHEMBL4092859)
Show SMILES COC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1COC
Show InChI InChI=1S/C14H24N2O4S4/c1-17-7-11-9-19-5-3-15(11)13(21)23-24-14(22)16-4-6-20-10-12(16)8-18-2/h11-12H,3-10H2,1-2H3/t11-,12-/m1/s1
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30n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237379
PNG
(CHEMBL4070900)
Show SMILES S=C(SSC(=S)N1CCOc2ccccc12)N1CCOc2ccccc12
Show InChI InChI=1S/C18H16N2O2S4/c23-17(19-9-11-21-15-7-3-1-5-13(15)19)25-26-18(24)20-10-12-22-16-8-4-2-6-14(16)20/h1-8H,9-12H2
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33n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361647
PNG
(CHEMBL1940244)
Show SMILES CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc12
Show InChI InChI=1S/C21H22N8O/c1-13(2)29-11-15(18-20(22)26-12-27-21(18)29)19(30)16-9-24-10-17(28-16)25-7-5-14-4-3-6-23-8-14/h3-4,6,8-13H,5,7H2,1-2H3,(H,25,28)(H2,22,26,27)
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35n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236192
PNG
(CHEMBL4098129)
Show SMILES S(Sc1nccs1)c1nccs1
Show InChI InChI=1S/C6H4N2S4/c1-3-9-5(7-1)11-12-6-8-2-4-10-6/h1-4H
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37n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236514
PNG
(CHEMBL4100504)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)ncc1C
Show InChI InChI=1S/C22H20ClN3O3/c1-12-11-24-22(23)25-20(12)15-5-8-18-14(9-15)4-3-13(2)26(18)21(29)17-7-6-16(27)10-19(17)28/h5-11,13,27-28H,3-4H2,1-2H3/t13-/m0/s1
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37n/an/an/an/an/an/an/an/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236519
PNG
(CHEMBL3727843)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccc(CN2CCCC2)cc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C30H29ClN4O3/c1-20-17-32-30(31)33-28(20)23-8-10-24(11-9-23)35(29(38)26-13-12-25(36)16-27(26)37)19-22-6-4-21(5-7-22)18-34-14-2-3-15-34/h4-13,16-17,36-37H,2-3,14-15,18-19H2,1H3
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37n/an/an/an/an/an/an/an/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237394
PNG
(CHEMBL4059513)
Show SMILES OC[C@@H]1COCCN1C(=S)SSC(=S)N1CCOC[C@H]1CO
Show InChI InChI=1S/C12H20N2O4S4/c15-5-9-7-17-3-1-13(9)11(19)21-22-12(20)14-2-4-18-8-10(14)6-16/h9-10,15-16H,1-8H2/t9-,10-/m1/s1
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40n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escherichia coli using full length His6-tagged PDHA1 as substrate after 30 m...


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236518
PNG
(CHEMBL3732469)
Show SMILES Cc1cnc(Cl)nc1-c1ccc(cc1)N(Cc1ccccc1)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C25H20ClN3O3/c1-16-14-27-25(26)28-23(16)18-7-9-19(10-8-18)29(15-17-5-3-2-4-6-17)24(32)21-12-11-20(30)13-22(21)31/h2-14,30-31H,15H2,1H3
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67n/an/an/an/an/an/an/an/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
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50402020
PNG
(CHEMBL2205426)
Show SMILES CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(cc3)-c3ccncc3)n2)c(=O)c1=O
Show InChI InChI=1S/C23H22N6O2/c1-23(2,3)29-19-18(20(30)21(19)31)27-17-10-13-25-22(28-17)26-16-6-4-14(5-7-16)15-8-11-24-12-9-15/h4-13,29H,1-3H3,(H2,25,26,27,28)
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71n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant PDK1 after 1 hr by scintillation counter analysis in presence of gamma-[33P]ATP


Bioorg Med Chem Lett 22: 7615-22 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.009
BindingDB Entry DOI: 10.7270/Q2XK8GQ3
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase


(Homo sapiens (Human))
BDBM50237390
PNG
(CHEMBL4099635)
Show SMILES S=C(SSC(=S)N1CCCOCC1)N1CCCOCC1
Show InChI InChI=1S/C12H20N2O2S4/c17-11(13-3-1-7-15-9-5-13)19-20-12(18)14-4-2-8-16-10-6-14/h1-10H2
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78n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDK3 (unknown origin) using full length His6-tagged PDHA1 as substrate after 30 mins by ELISA


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236521
PNG
(CHEMBL3715843)
Show SMILES C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3/t10-/m0/s1
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90n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry


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
3-phosphoinositide dependent protein kinase-1


(Homo sapiens (Human))
BDBM50361646
PNG
(CHEMBL1940243)
Show SMILES CNc1cncc(n1)C(=O)c1cn(C(C)C)c2ncnc(N)c12
Show InChI InChI=1S/C15H17N7O/c1-8(2)22-6-9(12-14(16)19-7-20-15(12)22)13(23)10-4-18-5-11(17-3)21-10/h4-8H,1-3H3,(H,17,21)(H2,16,19,20)
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100n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of PDK1-mediated AKT1 phosphorylation at T308 in human H460 cells after 2 hrs by ELISA


J Med Chem 54: 8490-500 (2011)


Article DOI: 10.1021/jm201019k
BindingDB Entry DOI: 10.7270/Q23N23TV
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236512
PNG
(CHEMBL3716663)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc2ccccc2cc1C
Show InChI InChI=1S/C27H24N2O3/c1-16-13-18-5-3-4-6-23(18)28-26(16)20-9-12-24-19(14-20)8-7-17(2)29(24)27(32)22-11-10-21(30)15-25(22)31/h3-6,9-15,17,30-31H,7-8H2,1-2H3/t17-/m0/s1
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124n/an/an/an/an/an/an/an/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 kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM265209
PNG
(US10413550, Example 41j | US9718793, 41j)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1C)-c1cc(Cl)c(O)cc1O
Show InChI InChI=1S/C24H26ClN3O5/c1-3-26-24(31)22-21(23(33-27-22)17-11-18(25)20(30)12-19(17)29)16-5-4-15(10-14(16)2)13-28-6-8-32-9-7-28/h4-5,10-12,29-30H,3,6-9,13H2,1-2H3,(H,26,31)
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136n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry


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 kinase


(Homo sapiens (Human))
BDBM50236526
PNG
(CHEMBL4089806)
Show SMILES CN(C)C(=O)c1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C17H18N2O4/c1-18(2)16(22)11-4-6-12(7-5-11)19(3)17(23)14-9-8-13(20)10-15(14)21/h4-10,20-21H,1-3H3
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150n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK2 (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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236523
PNG
(CHEMBL3714988)
Show SMILES CC1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3
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200n/an/an/an/an/an/an/an/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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50237382
PNG
(CHEMBL4073795)
Show SMILES S=C(SSC(=S)N1CCOC(COc2cccc3ccccc23)C1)N1CCOC(COc2cccc3ccccc23)C1
Show InChI InChI=1S/C32H32N2O4S4/c39-31(33-15-17-35-25(19-33)21-37-29-13-5-9-23-7-1-3-11-27(23)29)41-42-32(40)34-16-18-36-26(20-34)22-38-30-14-6-10-24-8-2-4-12-28(24)30/h1-14,25-26H,15-22H2
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226n/an/an/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Agonist activity against human melanocortin receptor hMC4R


J Med Chem 60: 2227-2244 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01245
BindingDB Entry DOI: 10.7270/Q2RN3B3M
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236517
PNG
(CHEMBL3732579)
Show SMILES COc1ccc(CN(C)C(=O)c2ccc(cc2)N(Cc2ccccc2)C(=O)c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C30H28N2O5/c1-31(19-22-8-15-26(37-2)16-9-22)29(35)23-10-12-24(13-11-23)32(20-21-6-4-3-5-7-21)30(36)27-17-14-25(33)18-28(27)34/h3-18,33-34H,19-20H2,1-2H3
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241n/an/an/an/an/an/an/an/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 kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236525
PNG
(CHEMBL4097485)
Show SMILES CN(C(=O)c1ccc(O)cc1O)c1ccc(cc1)C(=O)N1CC(Oc2ccccc12)C(O)=O
Show InChI InChI=1S/C24H20N2O7/c1-25(23(30)17-11-10-16(27)12-19(17)28)15-8-6-14(7-9-15)22(29)26-13-21(24(31)32)33-20-5-3-2-4-18(20)26/h2-12,21,27-28H,13H2,1H3,(H,31,32)
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260n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry


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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236515
PNG
(CHEMBL3717621)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2ccsc12
Show InChI InChI=1S/C23H18ClN3O3S/c1-12-2-3-13-10-14(20-21-17(8-9-31-21)25-23(24)26-20)4-7-18(13)27(12)22(30)16-6-5-15(28)11-19(16)29/h4-12,28-29H,2-3H2,1H3/t12-/m0/s1
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467n/an/an/an/an/an/an/an/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 kinase 3 (PDK3)


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C15H15NO4/c1-16(10-3-6-12(20-2)7-4-10)15(19)13-8-5-11(17)9-14(13)18/h3-9,17-18H,1-2H3
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550n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK3 (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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform/[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial


(Homo sapiens (Human))
BDBM50236513
PNG
(CHEMBL3715902)
Show SMILES C[C@H]1CCc2cc(ccc2N1C(=O)c1ccc(O)cc1O)-c1nc(Cl)nc2[nH]ccc12
Show InChI InChI=1S/C23H19ClN4O3/c1-12-2-3-13-10-14(20-17-8-9-25-21(17)27-23(24)26-20)4-7-18(13)28(12)22(31)16-6-5-15(29)11-19(16)30/h4-12,29-30H,2-3H2,1H3,(H,25,26,27)/t12-/m0/s1
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640n/an/an/an/an/an/an/an/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 kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236529
PNG
(CHEMBL3730154)
Show SMILES Oc1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)c(O)c1
Show InChI InChI=1S/C20H17NO3/c22-17-11-12-18(19(23)13-17)20(24)21(16-9-5-2-6-10-16)14-15-7-3-1-4-8-15/h1-13,22-23H,14H2
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980n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry


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 kinase


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C15H15NO4/c1-16(10-3-6-12(20-2)7-4-10)15(19)13-8-5-11(17)9-14(13)18/h3-9,17-18H,1-2H3
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1.07E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK2 (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 kinase isoenzyme 1 (PDK1)


(Homo sapiens (Human))
BDBM50236524
PNG
(CHEMBL3718004)
Show SMILES C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C17H16FNO3/c1-10-2-3-11-8-12(18)4-7-15(11)19(10)17(22)14-6-5-13(20)9-16(14)21/h4-10,20-21H,2-3H2,1H3/t10-/m1/s1
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1.17E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Binding affinity to PDHK1 (unknown origin) by isothermal titration calorimetry


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 kinase 4 (PDK4)


(Homo sapiens (Human))
BDBM50236522
PNG
(CHEMBL4061698)
Show SMILES COc1ccc(cc1)N(C)C(=O)c1ccc(O)cc1O
Show InChI InChI=1S/C15H15NO4/c1-16(10-3-6-12(20-2)7-4-10)15(19)13-8-5-11(17)9-14(13)18/h3-9,17-18H,1-2H3
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1.27E+3n/an/an/an/an/an/an/an/a



Vernalis (R&D) Ltd

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labelled VER160364 binding to PDHK4 (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 kinase


(Homo sapiens (Human))
BDBM50236532
PNG
(CHEMBL4093486)
Show SMILES CCN(CC)CCN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1
Show InChI InChI=1S/C20H26N2O4/c1-4-21(5-2)12-13-22(15-6-9-17(26-3)10-7-15)20(25)18-11-8-16(23)14-19(18)24/h6-11,14,23-24H,4-5,12-13H2,1-3H3
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1.33E+3n/an/an/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
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