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Patent code US10428024

Compile Data Set for Download or QSAR
Found 85 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414876
PNG
(4-Chloro-2-fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(Cl)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21ClF4N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(19)8-13(12)20/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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n/an/a 98n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414839
PNG
((3S,4S)óN-(4-chlorophenyl)-N,3-dimethyl-1-[(2R)-3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(=O)N(C)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)15(25)23(3)13-6-4-12(19)5-7-13/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414842
PNG
((3S,4S)óN-(2-fluoro-4-methylphenyl)-N,3-dimethyl-1...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(=O)N(C)c1ccc(C)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H24F4N2O3/c1-11-5-6-15(14(20)9-11)24(4)16(26)13-7-8-25(10-12(13)2)17(27)18(3,28)19(21,22)23/h5-6,9,12-13,28H,7-8,10H2,1-4H3/t12-,13+,18-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414853
PNG
(N,4-Dimethyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-tri...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O3/c1-12-5-7-14(8-6-12)16(25)23(4)15-9-10-24(11-13(15)2)17(26)18(3,27)19(20,21)22/h5-8,13,15,27H,9-11H2,1-4H3/t13-,15+,18-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414870
PNG
(2-Chloro-4-fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(F)cc1Cl)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21ClF4N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(20)8-13(12)19/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414836
PNG
((3S,4S)óN,3-Dimethyl-N-(4-methylphenyl)-1-[(2R)-3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(=O)N(C)c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O3/c1-12-5-7-14(8-6-12)23(4)16(25)15-9-10-24(11-13(15)2)17(26)18(3,27)19(20,21)22/h5-8,13,15,27H,9-11H2,1-4H3/t13-,15+,18-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414862
PNG
(2,4-Difluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21F5N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(19)8-13(12)20/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414831
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(C)cc1F
Show InChI InChI=1S/C18H22F4N2O3/c1-11-4-5-14(13(19)10-11)23(3)15(25)12-6-8-24(9-7-12)16(26)17(2,27)18(20,21)22/h4-5,10,12,27H,6-9H2,1-3H3/t17-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414841
PNG
(N-(2-fluoro-4-methylphenyl)-N,3-dimethyl-1-[(2R)-3...)
Show SMILES CC1CN(CCC1C(=O)N(C)c1ccc(C)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H24F4N2O3/c1-11-5-6-15(14(20)9-11)24(4)16(26)13-7-8-25(10-12(13)2)17(27)18(3,28)19(21,22)23/h5-6,9,12-13,28H,7-8,10H2,1-4H3/t12?,13?,18-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414874
PNG
(N,1-Dimethyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-tri...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1cnn(C)c1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H23F3N4O3/c1-10-8-23(14(25)15(2,26)16(17,18)19)6-5-12(10)22(4)13(24)11-7-20-21(3)9-11/h7,9-10,12,26H,5-6,8H2,1-4H3/t10-,12+,15-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414868
PNG
(2-Fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(cc1F)C(F)(F)F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H21F7N2O3/c1-10-9-28(16(30)17(2,31)19(24,25)26)7-6-14(10)27(3)15(29)12-5-4-11(8-13(12)20)18(21,22)23/h4-5,8,10,14,31H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414835
PNG
(N,3-Dimethyl-N-(4-methylphenyl)-1-[(2R)-3,3,3-trif...)
Show SMILES CC1CN(CCC1C(=O)N(C)c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O3/c1-12-5-7-14(8-6-12)23(4)16(25)15-9-10-24(11-13(15)2)17(26)18(3,27)19(20,21)22/h5-8,13,15,27H,9-11H2,1-4H3/t13?,15?,18-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414864
PNG
(3,5-Difluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ncc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H20F5N3O3/c1-9-8-25(15(27)16(2,28)17(20,21)22)5-4-12(9)24(3)14(26)13-11(19)6-10(18)7-23-13/h6-7,9,12,28H,4-5,8H2,1-3H3/t9-,12+,16-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414856
PNG
(4-Fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22F4N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)23(3)15(25)12-4-6-13(19)7-5-12/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414847
PNG
(N,4-Dimethyl-N-{1-[(2R)-3,3,3-trifluoro-2-hydroxy-...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C18H23F3N2O3/c1-12-4-6-13(7-5-12)15(24)22(3)14-8-10-23(11-9-14)16(25)17(2,26)18(19,20)21/h4-7,14,26H,8-11H2,1-3H3/t17-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414851
PNG
(4-Chloro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)23(3)15(25)12-4-6-13(19)7-5-12/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414848
PNG
(2-Fluoro-4,N-dimethyl-N-{1-[(R)-3,3,3-trifluoro-2-...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1F
Show InChI InChI=1S/C18H22F4N2O3/c1-11-4-5-13(14(19)10-11)15(25)23(3)12-6-8-24(9-7-12)16(26)17(2,27)18(20,21)22/h4-5,10,12,27H,6-9H2,1-3H3/t17-/m1/s1
PDB

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n/an/a 260n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414838
PNG
(N-(4-chlorophenyl)-N,3-dimethyl-1-[(2R)-3,3,3-trif...)
Show SMILES CC1CN(CCC1C(=O)N(C)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)15(25)23(3)13-6-4-12(19)5-7-13/h4-7,11,14,27H,8-10H2,1-3H3/t11?,14?,17-/m1/s1
PDB

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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414878
PNG
(N-Methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-trifluo...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(cc1)C(F)(F)F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H22F6N2O3/c1-11-10-27(16(29)17(2,30)19(23,24)25)9-8-14(11)26(3)15(28)12-4-6-13(7-5-12)18(20,21)22/h4-7,11,14,30H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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n/an/a 290n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414855
PNG
(2-Fluoro-N,4-dimethyl-N-[(3R,4S)-3-methyl-1-[(2R)-...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(C)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H24F4N2O3/c1-11-5-6-13(14(20)9-11)16(26)24(4)15-7-8-25(10-12(15)2)17(27)18(3,28)19(21,22)23/h5-6,9,12,15,28H,7-8,10H2,1-4H3/t12-,15+,18-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414866
PNG
(4-Cyano-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(cc1)C#N)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H22F3N3O3/c1-12-11-25(17(27)18(2,28)19(20,21)22)9-8-15(12)24(3)16(26)14-6-4-13(10-23)5-7-14/h4-7,12,15,28H,8-9,11H2,1-3H3/t12-,15+,18-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414860
PNG
(4-Methoxy-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3...)
Show SMILES COc1ccc(cc1)C(=O)N(C)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O4/c1-12-11-24(17(26)18(2,27)19(20,21)22)10-9-15(12)23(3)16(25)13-5-7-14(28-4)8-6-13/h5-8,12,15,27H,9-11H2,1-4H3/t12-,15+,18-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414846
PNG
(4-Chloro-N-methyl-N-{1-[(2R)-3,3,3-trifluoro-2-hyd...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClF3N2O3/c1-16(26,17(19,20)21)15(25)23-9-7-13(8-10-23)22(2)14(24)11-3-5-12(18)6-4-11/h3-6,13,26H,7-10H2,1-2H3/t16-/m1/s1
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n/an/a 390n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414872
PNG
(5-Fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(N)cn1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H23F3N4O3/c1-10-9-24(15(26)16(2,27)17(18,19)20)7-6-13(10)23(3)14(25)12-5-4-11(21)8-22-12/h4-5,8,10,13,27H,6-7,9,21H2,1-3H3/t10-,13+,16-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414832
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H19ClF6N2O3/c1-16(30,18(23,24)25)15(29)27-7-5-10(6-8-27)14(28)26(2)13-4-3-11(9-12(13)19)17(20,21)22/h3-4,9-10,30H,5-8H2,1-2H3/t16-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414880
PNG
(N-Ethyl-2-fluoro-4-methyl-N-[1-((R)-3,3,3-trifluor...)
Show SMILES CCN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1F
Show InChI InChI=1S/C19H24F4N2O3/c1-4-25(16(26)14-6-5-12(2)11-15(14)20)13-7-9-24(10-8-13)17(27)18(3,28)19(21,22)23/h5-6,11,13,28H,4,7-10H2,1-3H3/t18-/m1/s1
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n/an/a 410n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414849
PNG
(2-Chloro-N-methyl-N-{1-[(2R)-3,3,3-trifluoro-2-hyd...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H19ClF6N2O3/c1-16(30,18(23,24)25)15(29)27-7-5-11(6-8-27)26(2)14(28)12-4-3-10(9-13(12)19)17(20,21)22/h3-4,9,11,30H,5-8H2,1-2H3/t16-/m1/s1
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n/an/a 550n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414834
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClF3N2O3/c1-16(26,17(19,20)21)15(25)23-9-7-11(8-10-23)14(24)22(2)13-5-3-12(18)4-6-13/h3-6,11,26H,7-10H2,1-2H3/t16-/m1/s1
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n/an/a 590n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414858
PNG
(N-Methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-trifluo...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H23F3N2O3/c1-12-11-23(16(25)17(2,26)18(19,20)21)10-9-14(12)22(3)15(24)13-7-5-4-6-8-13/h4-8,12,14,26H,9-11H2,1-3H3/t12-,14+,17-/m1/s1
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n/an/a 710n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414843
PNG
((3R,4R)óN-(2-fluoro-4-methylphenyl)-N,3-dimethyl-1...)
Show SMILES C[C@H]1CN(CC[C@H]1C(=O)N(C)c1ccc(C)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H24F4N2O3/c1-11-5-6-15(14(20)9-11)24(4)16(26)13-7-8-25(10-12(13)2)17(27)18(3,28)19(21,22)23/h5-6,9,12-13,28H,7-8,10H2,1-4H3/t12-,13+,18+/m0/s1
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n/an/a 770n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414830
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(C)cc1
Show InChI InChI=1S/C18H23F3N2O3/c1-12-4-6-14(7-5-12)22(3)15(24)13-8-10-23(11-9-13)16(25)17(2,26)18(19,20)21/h4-7,13,26H,8-11H2,1-3H3/t17-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414861
PNG
(4-Methoxy-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3...)
Show SMILES COc1ccc(cc1)C(=O)N(C)[C@@H]1CCN(C[C@@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O4/c1-12-11-24(17(26)18(2,27)19(20,21)22)10-9-15(12)23(3)16(25)13-5-7-14(28-4)8-6-13/h5-8,12,15,27H,9-11H2,1-4H3/t12-,15+,18+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414881
PNG
(2-Fluoro-N-isopropyl-4-methyl-N-[1-((R)-3,3,3-trif...)
Show SMILES CC(C)N(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1F
Show InChI InChI=1S/C20H26F4N2O3/c1-12(2)26(17(27)15-6-5-13(3)11-16(15)21)14-7-9-25(10-8-14)18(28)19(4,29)20(22,23)24/h5-6,11-12,14,29H,7-10H2,1-4H3/t19-/m1/s1
PDB

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n/an/a 1.30E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414833
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C18H20F3N3O3/c1-17(27,18(19,20)21)16(26)24-9-7-13(8-10-24)15(25)23(2)14-5-3-12(11-22)4-6-14/h3-6,13,27H,7-10H2,1-2H3/t17-/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414883
PNG
(4-Cyano-N-isopropyl-N-[1-((R)-3,3,3-trifluoro-2-hy...)
Show SMILES CC(C)N(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H24F3N3O3/c1-13(2)26(17(27)15-6-4-14(12-24)5-7-15)16-8-10-25(11-9-16)18(28)19(3,29)20(21,22)23/h4-7,13,16,29H,8-11H2,1-3H3/t19-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414844
PNG
(N-[2-chloro-4-(trifluoromethyl)phenyl]-N,3-dimethy...)
Show SMILES CC1CN(CCC1C(=O)N(C)c1ccc(cc1Cl)C(F)(F)F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H21ClF6N2O3/c1-10-9-28(16(30)17(2,31)19(24,25)26)7-6-12(10)15(29)27(3)14-5-4-11(8-13(14)20)18(21,22)23/h4-5,8,10,12,31H,6-7,9H2,1-3H3/t10?,12?,17-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414882
PNG
(4-Cyano-N-ethyl-N-[1-((R)-3,3,3-trifluoro-2-hydrox...)
Show SMILES CCN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C19H22F3N3O3/c1-3-25(16(26)14-6-4-13(12-23)5-7-14)15-8-10-24(11-9-15)17(27)18(2,28)19(20,21)22/h4-7,15,28H,3,8-11H2,1-2H3/t18-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414865
PNG
(3,5-Difluoro-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ncc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H20F5N3O3/c1-9-8-25(15(27)16(2,28)17(20,21)22)5-4-12(9)24(3)14(26)13-11(19)6-10(18)7-23-13/h6-7,9,12,28H,4-5,8H2,1-3H3/t9-,12+,16+/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414869
PNG
(2-Fluoro-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(cc1F)C(F)(F)F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H21F7N2O3/c1-10-9-28(16(30)17(2,31)19(24,25)26)7-6-14(10)27(3)15(29)12-5-4-11(8-13(12)20)18(21,22)23/h4-5,8,10,14,31H,6-7,9H2,1-3H3/t10-,14+,17+/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414854
PNG
(N,4-Dimethyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,3-tri...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O3/c1-12-5-7-14(8-6-12)16(25)23(4)15-9-10-24(11-13(15)2)17(26)18(3,27)19(20,21)22/h5-8,13,15,27H,9-11H2,1-4H3/t13-,15+,18+/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414879
PNG
(N-Methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,3-trifluo...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(cc1)C(F)(F)F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H22F6N2O3/c1-11-10-27(16(29)17(2,30)19(23,24)25)9-8-14(11)26(3)15(28)12-4-6-13(7-5-12)18(20,21)22/h4-7,11,14,30H,8-10H2,1-3H3/t11-,14+,17+/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414859
PNG
(N-Methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,3-trifluo...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H23F3N2O3/c1-12-11-23(16(25)17(2,26)18(19,20)21)10-9-14(12)22(3)15(24)13-7-5-4-6-8-13/h4-8,12,14,26H,9-11H2,1-3H3/t12-,14+,17+/m0/s1
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MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414871
PNG
(2-Chloro-4-fluoro-N-methyl-N-[(3S,4R)-3-methyl-1-[...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(F)cc1Cl)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21ClF4N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(20)8-13(12)19/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17+/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414840
PNG
((3R,4R)óN-(4-chlorophenyl)-N,3-dimethyl-1-[(2R)-3,...)
Show SMILES C[C@H]1CN(CC[C@H]1C(=O)N(C)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)15(25)23(3)13-6-4-12(19)5-7-13/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17+/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414877
PNG
(4-Chloro-2-fluoro-N-methyl-N-[(3S,4R)-3-methyl-1-[...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(Cl)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21ClF4N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(19)8-13(12)20/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17+/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414863
PNG
(2,4-Difluoro-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21F5N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(19)8-13(12)20/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17+/m0/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414837
PNG
((3R,4R)óN,3-Dimethyl-N-(4-methylphenyl)-1-[(2R)-3,...)
Show SMILES C[C@H]1CN(CC[C@H]1C(=O)N(C)c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O3/c1-12-5-7-14(8-6-12)23(4)16(25)15-9-10-24(11-13(15)2)17(26)18(3,27)19(20,21)22/h5-8,13,15,27H,9-11H2,1-4H3/t13-,15+,18+/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414852
PNG
(4-Chloro-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)23(3)15(25)12-4-6-13(19)7-5-12/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17+/m0/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414857
PNG
(4-Fluoro-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22F4N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)23(3)15(25)12-4-6-13(19)7-5-12/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17+/m0/s1
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n/an/a 7.90E+3n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414873
PNG
(5-Fluoro-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(F)cn1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H21F4N3O3/c1-10-9-24(15(26)16(2,27)17(19,20)21)7-6-13(10)23(3)14(25)12-5-4-11(18)8-22-12/h4-5,8,10,13,27H,6-7,9H2,1-3H3/t10-,13+,16+/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414875
PNG
(N,1-Dimethyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,3-tri...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1cnn(C)c1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H23F3N4O3/c1-10-8-23(14(25)15(2,26)16(17,18)19)6-5-12(10)22(4)13(24)11-7-20-21(3)9-11/h7,9-10,12,26H,5-6,8H2,1-4H3/t10-,12+,15+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414867
PNG
(4-Cyano-N-methyl-N-[(3S,4R)-3-methyl-1-[(2R)-3,3,3...)
Show SMILES C[C@H]1CN(CC[C@H]1N(C)C(=O)c1ccc(cc1)C#N)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H22F3N3O3/c1-12-11-25(17(27)18(2,28)19(20,21)22)9-8-15(12)24(3)16(26)14-6-4-13(10-23)5-7-14/h4-7,12,15,28H,8-9,11H2,1-3H3/t12-,15+,18+/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
The PDC inactivation assay is performed in Greiner 384-well microtiter plates and is used for high throughput screen. 4 μl of PDHK2 (human, rec,...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414856
PNG
(4-Fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22F4N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)23(3)15(25)12-4-6-13(19)7-5-12/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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n/an/an/a 38n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414870
PNG
(2-Chloro-4-fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(F)cc1Cl)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21ClF4N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(20)8-13(12)19/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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n/an/an/a 13n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414830
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(C)cc1
Show InChI InChI=1S/C18H23F3N2O3/c1-12-4-6-14(7-5-12)22(3)15(24)13-8-10-23(11-9-13)16(25)17(2,26)18(19,20)21/h4-7,13,26H,8-11H2,1-3H3/t17-/m1/s1
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n/an/an/a 130n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414848
PNG
(2-Fluoro-4,N-dimethyl-N-{1-[(R)-3,3,3-trifluoro-2-...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1F
Show InChI InChI=1S/C18H22F4N2O3/c1-11-4-5-13(14(19)10-11)15(25)23(3)12-6-8-24(9-7-12)16(26)17(2,27)18(20,21)22/h4-5,10,12,27H,6-9H2,1-3H3/t17-/m1/s1
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n/an/an/a 69n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414864
PNG
(3,5-Difluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ncc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H20F5N3O3/c1-9-8-25(15(27)16(2,28)17(20,21)22)5-4-12(9)24(3)14(26)13-11(19)6-10(18)7-23-13/h6-7,9,12,28H,4-5,8H2,1-3H3/t9-,12+,16-/m1/s1
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n/an/an/a 66n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414883
PNG
(4-Cyano-N-isopropyl-N-[1-((R)-3,3,3-trifluoro-2-hy...)
Show SMILES CC(C)N(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C20H24F3N3O3/c1-13(2)26(17(27)15-6-4-14(12-24)5-7-15)16-8-10-25(11-9-16)18(28)19(3,29)20(21,22)23/h4-7,13,16,29H,8-11H2,1-3H3/t19-/m1/s1
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n/an/an/a 470n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414832
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H19ClF6N2O3/c1-16(30,18(23,24)25)15(29)27-7-5-10(6-8-27)14(28)26(2)13-4-3-11(9-12(13)19)17(20,21)22/h3-4,9-10,30H,5-8H2,1-2H3/t16-/m1/s1
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n/an/an/a 38n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414836
PNG
((3S,4S)óN,3-Dimethyl-N-(4-methylphenyl)-1-[(2R)-3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(=O)N(C)c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O3/c1-12-5-7-14(8-6-12)23(4)16(25)15-9-10-24(11-13(15)2)17(26)18(3,27)19(20,21)22/h5-8,13,15,27H,9-11H2,1-4H3/t13-,15+,18-/m1/s1
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n/an/an/a 31n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414853
PNG
(N,4-Dimethyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-tri...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O3/c1-12-5-7-14(8-6-12)16(25)23(4)15-9-10-24(11-13(15)2)17(26)18(3,27)19(20,21)22/h5-8,13,15,27H,9-11H2,1-4H3/t13-,15+,18-/m1/s1
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n/an/an/a 16n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414858
PNG
(N-Methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-trifluo...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H23F3N2O3/c1-12-11-23(16(25)17(2,26)18(19,20)21)10-9-14(12)22(3)15(24)13-7-5-4-6-8-13/h4-8,12,14,26H,9-11H2,1-3H3/t12-,14+,17-/m1/s1
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n/an/an/a 46n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414872
PNG
(5-Fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(N)cn1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H23F3N4O3/c1-10-9-24(15(26)16(2,27)17(18,19)20)7-6-13(10)23(3)14(25)12-5-4-11(21)8-22-12/h4-5,8,10,13,27H,6-7,9,21H2,1-3H3/t10-,13+,16-/m1/s1
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n/an/an/a 51n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414849
PNG
(2-Chloro-N-methyl-N-{1-[(2R)-3,3,3-trifluoro-2-hyd...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H19ClF6N2O3/c1-16(30,18(23,24)25)15(29)27-7-5-11(6-8-27)26(2)14(28)12-4-3-10(9-13(12)19)17(20,21)22/h3-4,9,11,30H,5-8H2,1-2H3/t16-/m1/s1
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n/an/an/a 53n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414842
PNG
((3S,4S)óN-(2-fluoro-4-methylphenyl)-N,3-dimethyl-1...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(=O)N(C)c1ccc(C)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H24F4N2O3/c1-11-5-6-15(14(20)9-11)24(4)16(26)13-7-8-25(10-12(13)2)17(27)18(3,28)19(21,22)23/h5-6,9,12-13,28H,7-8,10H2,1-4H3/t12-,13+,18-/m1/s1
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n/an/an/a 14n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414839
PNG
((3S,4S)óN-(4-chlorophenyl)-N,3-dimethyl-1-[(2R)-3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1C(=O)N(C)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)15(25)23(3)13-6-4-12(19)5-7-13/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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n/an/an/a 26n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414834
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClF3N2O3/c1-16(26,17(19,20)21)15(25)23-9-7-11(8-10-23)14(24)22(2)13-5-3-12(18)4-6-13/h3-6,11,26H,7-10H2,1-2H3/t16-/m1/s1
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n/an/an/a 190n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414868
PNG
(2-Fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(cc1F)C(F)(F)F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H21F7N2O3/c1-10-9-28(16(30)17(2,31)19(24,25)26)7-6-14(10)27(3)15(29)12-5-4-11(8-13(12)20)18(21,22)23/h4-5,8,10,14,31H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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n/an/an/a 35n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414846
PNG
(4-Chloro-N-methyl-N-{1-[(2R)-3,3,3-trifluoro-2-hyd...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClF3N2O3/c1-16(26,17(19,20)21)15(25)23-9-7-13(8-10-23)22(2)14(24)11-3-5-12(18)6-4-11/h3-6,13,26H,7-10H2,1-2H3/t16-/m1/s1
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n/an/an/a 154n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414833
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(cc1)C#N
Show InChI InChI=1S/C18H20F3N3O3/c1-17(27,18(19,20)21)16(26)24-9-7-13(8-10-24)15(25)23(2)14-5-3-12(11-22)4-6-14/h3-6,13,27H,7-10H2,1-2H3/t17-/m1/s1
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n/an/an/a 210n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414878
PNG
(N-Methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-trifluo...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(cc1)C(F)(F)F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H22F6N2O3/c1-11-10-27(16(29)17(2,30)19(23,24)25)9-8-14(11)26(3)15(28)12-4-6-13(7-5-12)18(20,21)22/h4-7,11,14,30H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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n/an/an/a 44n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414874
PNG
(N,1-Dimethyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3-tri...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1cnn(C)c1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H23F3N4O3/c1-10-8-23(14(25)15(2,26)16(17,18)19)6-5-12(10)22(4)13(24)11-7-20-21(3)9-11/h7,9-10,12,26H,5-6,8H2,1-4H3/t10-,12+,15-/m1/s1
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n/an/an/a 130n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414882
PNG
(4-Cyano-N-ethyl-N-[1-((R)-3,3,3-trifluoro-2-hydrox...)
Show SMILES CCN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C19H22F3N3O3/c1-3-25(16(26)14-6-4-13(12-23)5-7-14)15-8-10-24(11-9-15)17(27)18(2,28)19(20,21)22/h4-7,15,28H,3,8-11H2,1-2H3/t18-/m1/s1
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MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414860
PNG
(4-Methoxy-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3...)
Show SMILES COc1ccc(cc1)C(=O)N(C)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H25F3N2O4/c1-12-11-24(17(26)18(2,27)19(20,21)22)10-9-15(12)23(3)16(25)13-5-7-14(28-4)8-6-13/h5-8,12,15,27H,9-11H2,1-4H3/t12-,15+,18-/m1/s1
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n/an/an/a 37n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414855
PNG
(2-Fluoro-N,4-dimethyl-N-[(3R,4S)-3-methyl-1-[(2R)-...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(C)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H24F4N2O3/c1-11-5-6-13(14(20)9-11)16(26)24(4)15-7-8-25(10-12(15)2)17(27)18(3,28)19(21,22)23/h5-6,9,12,15,28H,7-8,10H2,1-4H3/t12-,15+,18-/m1/s1
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n/an/an/a 13n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414847
PNG
(N,4-Dimethyl-N-{1-[(2R)-3,3,3-trifluoro-2-hydroxy-...)
Show SMILES CN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1
Show InChI InChI=1S/C18H23F3N2O3/c1-12-4-6-13(7-5-12)15(24)22(3)14-8-10-23(11-9-14)16(25)17(2,26)18(19,20)21/h4-7,14,26H,8-11H2,1-3H3/t17-/m1/s1
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n/an/an/a 110n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414843
PNG
((3R,4R)óN-(2-fluoro-4-methylphenyl)-N,3-dimethyl-1...)
Show SMILES C[C@H]1CN(CC[C@H]1C(=O)N(C)c1ccc(C)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H24F4N2O3/c1-11-5-6-15(14(20)9-11)24(4)16(26)13-7-8-25(10-12(13)2)17(27)18(3,28)19(21,22)23/h5-6,9,12-13,28H,7-8,10H2,1-4H3/t12-,13+,18+/m0/s1
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n/an/an/a 5.00E+3n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414880
PNG
(N-Ethyl-2-fluoro-4-methyl-N-[1-((R)-3,3,3-trifluor...)
Show SMILES CCN(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1F
Show InChI InChI=1S/C19H24F4N2O3/c1-4-25(16(26)14-6-5-12(2)11-15(14)20)13-7-9-24(10-8-13)17(27)18(3,28)19(21,22)23/h5-6,11,13,28H,4,7-10H2,1-3H3/t18-/m1/s1
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n/an/an/a 69n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414876
PNG
(4-Chloro-2-fluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(Cl)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21ClF4N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(19)8-13(12)20/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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n/an/an/a 20n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414866
PNG
(4-Cyano-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,3...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(cc1)C#N)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C19H22F3N3O3/c1-12-11-25(17(27)18(2,28)19(20,21)22)9-8-15(12)24(3)16(26)14-6-4-13(10-23)5-7-14/h4-7,12,15,28H,8-9,11H2,1-3H3/t12-,15+,18-/m1/s1
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n/an/an/a 53n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414862
PNG
(2,4-Difluoro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H21F5N2O3/c1-10-9-25(16(27)17(2,28)18(21,22)23)7-6-14(10)24(3)15(26)12-5-4-11(19)8-13(12)20/h4-5,8,10,14,28H,6-7,9H2,1-3H3/t10-,14+,17-/m1/s1
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n/an/an/a 19n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414851
PNG
(4-Chloro-N-methyl-N-[(3R,4S)-3-methyl-1-[(2R)-3,3,...)
Show SMILES C[C@@H]1CN(CC[C@@H]1N(C)C(=O)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)23(3)15(25)12-4-6-13(19)7-5-12/h4-7,11,14,27H,8-10H2,1-3H3/t11-,14+,17-/m1/s1
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n/an/an/a 57n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414881
PNG
(2-Fluoro-N-isopropyl-4-methyl-N-[1-((R)-3,3,3-trif...)
Show SMILES CC(C)N(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)C(=O)c1ccc(C)cc1F
Show InChI InChI=1S/C20H26F4N2O3/c1-12(2)26(17(27)15-6-5-13(3)11-16(15)21)14-7-9-25(10-8-14)18(28)19(4,29)20(22,23)24/h5-6,11-12,14,29H,7-10H2,1-4H3/t19-/m1/s1
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n/an/an/a 140n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414831
PNG
(1-((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-propiony...)
Show SMILES CN(C(=O)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1ccc(C)cc1F
Show InChI InChI=1S/C18H22F4N2O3/c1-11-4-5-14(13(19)10-11)23(3)15(25)12-6-8-24(9-7-12)16(26)17(2,27)18(20,21)22/h4-5,10,12,27H,6-9H2,1-3H3/t17-/m1/s1
PDB

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n/an/an/a 90n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial


(Homo sapiens (Human))
BDBM414838
PNG
(N-(4-chlorophenyl)-N,3-dimethyl-1-[(2R)-3,3,3-trif...)
Show SMILES CC1CN(CCC1C(=O)N(C)c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H22ClF3N2O3/c1-11-10-24(16(26)17(2,27)18(20,21)22)9-8-14(11)15(25)23(3)13-6-4-12(19)5-7-13/h4-7,11,14,27H,8-10H2,1-3H3/t11?,14?,17-/m1/s1
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n/an/an/a 100n/an/an/an/an/a



MERCK PATENT GMBH

US Patent


Assay Description
ITC measurements were performed with a VP-ITC micro calorimeter (Microcal, LLC/GE Healthcare Bio-Sciences AB, Uppsala, Sweden). In general titrations...


US Patent US10428024 (2019)


BindingDB Entry DOI: 10.7270/Q2ZW1P8H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%