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Found 1271 hits Enz. Inhib. hit(s) with Target = '[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, 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
PDB

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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
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, 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
PDB

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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
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, 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
PDB

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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
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(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
PDB

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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
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(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
PDB

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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 (acetyl-transferring)] kinase isozyme 2, mitochondrial


(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
PDB

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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
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM50236528
PNG
(CHEMBL4072775)
Show SMILES CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1
Show InChI InChI=1S/C18H20N2O5/c1-3-19-17(23)11-20(12-4-7-14(25-2)8-5-12)18(24)15-9-6-13(21)10-16(15)22/h4-10,21-22H,3,11H2,1-2H3,(H,19,23)
PDB

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2.17E+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
3D
3D Structure (crystal)
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467100
PNG
(US10800784, Example 87)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(-c2ccc(F)cc2)c1F
Show InChI InChI=1S/C22H19F5N4O2/c1-12-10-30(11-15-9-29-20(31(12)15)21(2,33)22(25,26)27)19(32)16-7-8-28-18(17(16)24)13-3-5-14(23)6-4-13/h3-9,12,33H,10-11H2,1-2H3/t12-,21+/m0/s1
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n/an/a<3n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467117
PNG
(US10800784, Example 103)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1n[nH]c2CC(C)(C)CCc12
PDB

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n/an/a<3n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467024
PNG
(US10800784, Example 14)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)C1CC1
Show InChI InChI=1S/C18H22F3N5O2/c1-10-8-25(15(27)14-6-13(11-4-5-11)23-24(14)3)9-12-7-22-16(26(10)12)17(2,28)18(19,20)21/h6-7,10-11,28H,4-5,8-9H2,1-3H3/t10-,17+/m0/s1
PDB

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n/an/a<3n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467029
PNG
(US10800784, Example 19)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1c(C#N)c(nn1C)C1CC1
Show InChI InChI=1S/C19H21F3N6O2/c1-10-8-27(9-12-7-24-17(28(10)12)18(2,30)19(20,21)22)16(29)15-13(6-23)14(11-4-5-11)25-26(15)3/h7,10-11,30H,4-5,8-9H2,1-3H3/t10-,18+/m0/s1
PDB

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n/an/a<3n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467058
PNG
(US10800784, Example 48)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20F4N4O2/c1-13-11-29(12-17-10-28-20(30(13)17)21(2,32)22(24,25)26)19(31)15-7-8-27-18(9-15)14-3-5-16(23)6-4-14/h3-10,13,32H,11-12H2,1-2H3/t13-,21+/m0/s1
PDB

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n/an/a<3n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467059
PNG
(US10800784, Example 49)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C22H21F3N4O2/c1-14-12-28(13-17-11-27-20(29(14)17)21(2,31)22(23,24)25)19(30)16-7-5-6-15(10-16)18-8-3-4-9-26-18/h3-11,14,31H,12-13H2,1-2H3/t14-,21+/m0/s1
PDB

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n/an/a 3n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467071
PNG
(US10800784, Example 59)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cnc(cc1C)-c1ccc(F)cc1C#N
Show InChI InChI=1S/C24H21F4N5O2/c1-13-6-20(18-5-4-16(25)7-15(18)8-29)30-10-19(13)21(34)32-11-14(2)33-17(12-32)9-31-22(33)23(3,35)24(26,27)28/h4-7,9-10,14,35H,11-12H2,1-3H3/t14-,23+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467099
PNG
(US10800784, Example 86)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(ncc1F)-c1ccc(F)cc1
Show InChI InChI=1S/C22H19F5N4O2/c1-12-10-30(11-15-8-29-20(31(12)15)21(2,33)22(25,26)27)19(32)16-7-18(28-9-17(16)24)13-3-5-14(23)6-4-13/h3-9,12,33H,10-11H2,1-2H3/t12-,21+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467101
PNG
(US10800784, Example 88)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(F)cc1F
Show InChI InChI=1S/C22H19F5N4O2/c1-12-10-30(11-15-9-29-20(31(12)15)21(2,33)22(25,26)27)19(32)13-5-6-28-18(7-13)16-4-3-14(23)8-17(16)24/h3-9,12,33H,10-11H2,1-2H3/t12-,21+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467115
PNG
(US10800784, Example 101)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1n[nH]c2ccccc12
PDB

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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467116
PNG
(US10800784, Example 102)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc2[nH]ncc12
PDB

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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467120
PNG
(US10800784, Example 106)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)[C@H]1N(C)CCc2ccccc12
Show InChI InChI=1S/C21H24F3N3O3/c1-12-10-27(11-15-16(12)18(25-30-15)20(2,29)21(22,23)24)19(28)17-14-7-5-4-6-13(14)8-9-26(17)3/h4-7,12,17,29H,8-11H2,1-3H3/t12-,17-,20+/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467132
PNG
(US10800784, Example 118)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)C1(C)CC1
Show InChI InChI=1S/C19H23F3N4O3/c1-10-8-26(16(27)11-7-13(23-25(11)4)17(2)5-6-17)9-12-14(10)15(24-29-12)18(3,28)19(20,21)22/h7,10,28H,5-6,8-9H2,1-4H3/t10-,18+/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467045
PNG
(US10800784, Example 35)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C1CC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H23F3N6O2/c1-14-12-31(13-18-11-29-22(32(14)18)23(2,35)24(25,26)27)21(34)20-9-19(30-33(20)17-7-8-17)16-5-3-15(10-28)4-6-16/h3-6,9,11,14,17,35H,7-8,12-13H2,1-2H3/t14-,23+/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467048
PNG
(US10800784, Example 38)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc(n1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20F4N4O2/c1-13-11-29(12-16-10-27-20(30(13)16)21(2,32)22(24,25)26)19(31)18-5-3-4-17(28-18)14-6-8-15(23)9-7-14/h3-10,13,32H,11-12H2,1-2H3/t13-,21+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467057
PNG
(US10800784, Example 47)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(F)cc1F
Show InChI InChI=1S/C21H20F5N5O2/c1-11-9-30(10-13-8-27-19(31(11)13)20(2,33)21(24,25)26)18(32)17-7-16(28-29(17)3)14-5-4-12(22)6-15(14)23/h4-8,11,33H,9-10H2,1-3H3/t11-,20+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467066
PNG
(US10800784, Example 55)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(ccn1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20F4N4O2/c1-13-11-29(12-17-10-28-20(30(13)17)21(2,32)22(24,25)26)19(31)18-9-15(7-8-27-18)14-3-5-16(23)6-4-14/h3-10,13,32H,11-12H2,1-2H3/t13-,21+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467069
PNG
(US10800784, Example 58)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(F)c(c1)-c1ccc(cn1)C#N
Show InChI InChI=1S/C23H19F4N5O2/c1-13-11-31(12-16-10-30-21(32(13)16)22(2,34)23(25,26)27)20(33)15-4-5-18(24)17(7-15)19-6-3-14(8-28)9-29-19/h3-7,9-10,13,34H,11-12H2,1-2H3/t13-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467074
PNG
(US10800784, Example 62)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(cc1F)C#N
Show InChI InChI=1S/C23H19F4N5O2/c1-13-11-31(12-16-10-30-21(32(13)16)22(2,34)23(25,26)27)20(33)15-5-6-29-19(8-15)17-4-3-14(9-28)7-18(17)24/h3-8,10,13,34H,11-12H2,1-2H3/t13-,22+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM160544
PNG
(US9040717, Compound (3))
Show SMILES CC(C)(O)CCCOc1cc2c(-c3ccccc3[C@]2(O)C(F)(F)F)c(c1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C27H30F3N3O4/c1-24(2,35)10-7-11-37-17-12-19(16-14-32-33(15-16)25(3,4)23(31)34)22-18-8-5-6-9-20(18)26(36,21(22)13-17)27(28,29)30/h5-6,8-9,12-15,35-36H,7,10-11H2,1-4H3,(H2,31,34)/t26-/m1/s1
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n/an/a 4.20n/an/an/an/a8.030



Japan Tobacco Inc

US Patent


Assay Description
For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDH...


US Patent US9040717 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CSC
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM160542
PNG
(US9040717, Compound (2) | US9040717, Compound (2h))
Show SMILES CC(C)(O)CCOc1cc2c(-c3ccccc3[C@]2(O)C(F)(F)F)c(c1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C26H28F3N3O4/c1-23(2,34)9-10-36-16-11-18(15-13-31-32(14-15)24(3,4)22(30)33)21-17-7-5-6-8-19(17)25(35,20(21)12-16)26(27,28)29/h5-8,11-14,34-35H,9-10H2,1-4H3,(H2,30,33)/t25-/m1/s1
PDB

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n/an/a 4.60n/an/an/an/a8.030



Japan Tobacco Inc

US Patent


Assay Description
For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDH...


US Patent US9040717 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CSC
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM160542
PNG
(US9040717, Compound (2) | US9040717, Compound (2h))
Show SMILES CC(C)(O)CCOc1cc2c(-c3ccccc3[C@]2(O)C(F)(F)F)c(c1)-c1cnn(c1)C(C)(C)C(N)=O
Show InChI InChI=1S/C26H28F3N3O4/c1-23(2,34)9-10-36-16-11-18(15-13-31-32(14-15)24(3,4)22(30)33)21-17-7-5-6-8-19(17)25(35,20(21)12-16)26(27,28)29/h5-8,11-14,34-35H,9-10H2,1-4H3,(H2,30,33)/t25-/m1/s1
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n/an/a 4.90n/an/an/an/a8.030



Japan Tobacco Inc

US Patent


Assay Description
For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDH...


US Patent US9040717 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CSC
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467114
PNG
(US10800784, Example 100)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc2CCCn2n1
Show InChI InChI=1S/C17H19F3N4O3/c1-9-7-23(15(25)11-6-10-4-3-5-24(10)21-11)8-12-13(9)14(22-27-12)16(2,26)17(18,19)20/h6,9,26H,3-5,7-8H2,1-2H3/t9-,16+/m0/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467123
PNG
(US10800784, Example 109)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnn1C1CC1
Show InChI InChI=1S/C17H19F3N4O3/c1-9-7-23(15(25)11-5-6-21-24(11)10-3-4-10)8-12-13(9)14(22-27-12)16(2,26)17(18,19)20/h5-6,9-10,26H,3-4,7-8H2,1-2H3/t9-,16+/m0/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467126
PNG
(US10800784, Example 112)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1[nH]nc(C2CC2)c1Cl
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467127
PNG
(US10800784, Example 113)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(C2CC2)n(C)n1
Show InChI InChI=1S/C18H21F3N4O3/c1-9-7-25(16(26)11-6-12(10-4-5-10)24(3)22-11)8-13-14(9)15(23-28-13)17(2,27)18(19,20)21/h6,9-10,27H,4-5,7-8H2,1-3H3/t9-,17+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467133
PNG
(US10800784, Example 119)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(n(C)n1)C1(C)CC1
Show InChI InChI=1S/C19H23F3N4O3/c1-10-8-26(16(27)11-7-13(25(4)23-11)17(2)5-6-17)9-12-14(10)15(24-29-12)18(3,28)19(20,21)22/h7,10,28H,5-6,8-9H2,1-4H3/t10-,18+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467135
PNG
(US10800784, Example 121)
Show SMILES C[C@H]1CN(Cc2onc(c12)[C@@](C)(O)C(F)(F)F)C(=O)c1cn(C)nc1C1CC1
Show InChI InChI=1S/C18H21F3N4O3/c1-9-6-25(16(26)11-7-24(3)22-14(11)10-4-5-10)8-12-13(9)15(23-28-12)17(2,27)18(19,20)21/h7,9-10,27H,4-6,8H2,1-3H3/t9-,17+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467025
PNG
(US10800784, Example 15)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccccc1
Show InChI InChI=1S/C21H22F3N5O2/c1-13-11-28(12-15-10-25-19(29(13)15)20(2,31)21(22,23)24)18(30)17-9-16(26-27(17)3)14-7-5-4-6-8-14/h4-10,13,31H,11-12H2,1-3H3/t13-,20+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467046
PNG
(US10800784, Example 36)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1CC(F)(F)F)C1CC1
Show InChI InChI=1S/C19H21F6N5O2/c1-10-7-28(8-12-6-26-16(30(10)12)17(2,32)19(23,24)25)15(31)14-5-13(11-3-4-11)27-29(14)9-18(20,21)22/h5-6,10-11,32H,3-4,7-9H2,1-2H3/t10-,17+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467052
PNG
(US10800784, Example 42)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cn1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20F4N4O2/c1-13-11-29(12-17-10-28-20(30(13)17)21(2,32)22(24,25)26)19(31)18-8-5-15(9-27-18)14-3-6-16(23)7-4-14/h3-10,13,32H,11-12H2,1-2H3/t13-,21+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467053
PNG
(US10800784, Example 43)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cccc(n1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C23H20F3N5O2/c1-14-12-30(13-17-11-28-21(31(14)17)22(2,33)23(24,25)26)20(32)19-5-3-4-18(29-19)16-8-6-15(10-27)7-9-16/h3-9,11,14,33H,12-13H2,1-2H3/t14-,22+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467056
PNG
(US10800784, Example 46)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1oc(nc1C)-c1ccc(cc1)C#N
Show InChI InChI=1S/C22H20F3N5O3/c1-12-10-29(11-16-9-27-20(30(12)16)21(3,32)22(23,24)25)19(31)17-13(2)28-18(33-17)15-6-4-14(8-26)5-7-15/h4-7,9,12,32H,10-11H2,1-3H3/t12-,21+/m0/s1
PDB

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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467060
PNG
(US10800784, Example 50)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(cc1F)C#N
Show InChI InChI=1S/C22H20F4N6O2/c1-12-10-31(11-14-9-28-20(32(12)14)21(2,34)22(24,25)26)19(33)18-7-17(29-30(18)3)15-5-4-13(8-27)6-16(15)23/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467065
PNG
(US10800784, Example 54)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1)-c1ccc(F)cc1C#N
Show InChI InChI=1S/C23H19F4N5O2/c1-13-11-31(12-17-10-30-21(32(13)17)22(2,34)23(25,26)27)20(33)14-5-6-29-19(8-14)18-4-3-16(24)7-15(18)9-28/h3-8,10,13,34H,11-12H2,1-2H3/t13-,22+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467073
PNG
(US10800784, Example 61)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cc(nn1C)-c1ccc(F)cc1C#N
Show InChI InChI=1S/C22H20F4N6O2/c1-12-10-31(11-15-9-28-20(32(12)15)21(2,34)22(24,25)26)19(33)18-7-17(29-30(18)3)16-5-4-14(23)6-13(16)8-27/h4-7,9,12,34H,10-11H2,1-3H3/t12-,21+/m0/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467077
PNG
(US10800784, Example 65)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1ccnc(c1C)-c1ccc(cc1)C#N
Show InChI InChI=1S/C24H22F3N5O2/c1-14-12-31(13-18-11-30-22(32(14)18)23(3,34)24(25,26)27)21(33)19-8-9-29-20(15(19)2)17-6-4-16(10-28)5-7-17/h4-9,11,14,34H,12-13H2,1-3H3/t14-,23+/m0/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467006
PNG
(US10800784, Example 1)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1n(C)nc2ccc(F)cc12
Show InChI InChI=1S/C19H19F4N5O2/c1-10-8-27(9-12-7-24-17(28(10)12)18(2,30)19(21,22)23)16(29)15-13-6-11(20)4-5-14(13)25-26(15)3/h4-7,10,30H,8-9H2,1-3H3/t10-,18+/m0/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467009
PNG
(US10800784, Example 4)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1n(C)nc2cc(ccc12)C#N
Show InChI InChI=1S/C20H19F3N6O2/c1-11-9-28(10-13-8-25-18(29(11)13)19(2,31)20(21,22)23)17(30)16-14-5-4-12(7-24)6-15(14)26-27(16)3/h4-6,8,11,31H,9-10H2,1-3H3/t11-,19+/m0/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467014
PNG
(US10800784, Example 5)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1nn(C)c2cc(ccc12)C#N
Show InChI InChI=1S/C20H19F3N6O2/c1-11-9-28(10-13-8-25-18(29(11)13)19(2,31)20(21,22)23)17(30)16-14-5-4-12(7-24)6-15(14)27(3)26-16/h4-6,8,11,31H,9-10H2,1-3H3/t11-,19+/m0/s1
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JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM160538
PNG
(US9040717, Compound (A))
Show SMILES NC(=O)Cn1cc(cn1)-c1cc(OCCC23CC4CC(CC(O)(C4)C2)C3)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F
Show InChI InChI=1S/C31H32F3N3O4/c32-31(33,34)30(40)24-4-2-1-3-22(24)27-23(20-14-36-37(15-20)16-26(35)38)8-21(9-25(27)30)41-6-5-28-10-18-7-19(11-28)13-29(39,12-18)17-28/h1-4,8-9,14-15,18-19,39-40H,5-7,10-13,16-17H2,(H2,35,38)/t18?,19?,28?,29?,30-/m1/s1
PDB

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n/an/a 5.10n/an/an/an/a8.030



Japan Tobacco Inc

US Patent


Assay Description
For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDH...


US Patent US9040717 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CSC
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM160541
PNG
(US9040717, Compound (D))
Show SMILES CC(C)(C(N)=O)n1cc(cn1)-c1cc(F)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F
Show InChI InChI=1S/C21H17F4N3O2/c1-19(2,18(26)29)28-10-11(9-27-28)14-7-12(22)8-16-17(14)13-5-3-4-6-15(13)20(16,30)21(23,24)25/h3-10,30H,1-2H3,(H2,26,29)/t20-/m1/s1
PDB

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n/an/a 5.10n/an/an/an/a8.030



Japan Tobacco Inc

US Patent


Assay Description
For expression of hPDHK2 activity, Escherichia coli strain BL21(DE3) cells (Novagen) were transformed with the pET17b vector containing modified hPDH...


US Patent US9040717 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CSC
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM467093
PNG
(US10800784, Example 80)
Show SMILES C[C@H]1CN(Cc2cnc(n12)[C@@](C)(O)C(F)(F)F)C(=O)c1cncc(c1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H20F4N4O2/c1-13-11-29(12-18-10-28-20(30(13)18)21(2,32)22(24,25)26)19(31)16-7-15(8-27-9-16)14-3-5-17(23)6-4-14/h3-10,13,32H,11-12H2,1-2H3/t13-,21+/m0/s1
PDB

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n/an/a 6n/an/an/an/an/an/a



JAPAN TOBACCO INC.

US Patent


Assay Description
In the case of human PDHK2 (hPDHK2, NCBI Reference Database Accession number NM_002611.4), modified hPDHK2 cDNA wherein FLAG-Tag sequence was added t...


US Patent US10800784 (2020)

More data for this
Ligand-Target Pair
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