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Patent code US10829489

Compile Data Set for Download or QSAR
Found 98 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))
BDBM426324
PNG
(US10526325, Compound A1 | US10829489, Compound A1)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-10(9-22)8-21-23(13)12-4-2-11(17)3-5-12/h2-5,8,25H,6-7,9H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472696
PNG
((2R)-3,3,3-trifluoro-1-[1-(4-fluorophenyl)-7-methy...)
Show SMILES CC1CN(Cc2cnn(c12)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10?,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426332
PNG
((2R)-1-[1-(4-chlorophenyl)-7-methyl-6,7-dihydro-4H...)
Show SMILES CC1CN(Cc2cnn(c12)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF3N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10?,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426356
PNG
(US10526325, Compound A32 | US10829489, Compound A3...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ncccc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-6-22-24(12(9)10)13-11(17)4-3-5-21-13/h3-6,9,26H,7-8H2,1-2H3/t9-,15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426346
PNG
(US10526325, Compound A22 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)C(C)(C)C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C15H22F3N3O2/c1-9-7-20(12(22)14(5,23)15(16,17)18)8-10-6-19-21(11(9)10)13(2,3)4/h6,9,23H,7-8H2,1-5H3/t9-,14-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426378
PNG
(US10526325, Compound A54 | US10829489, Compound A5...)
Show SMILES C[C@@H]1CN(Cc2cnc(-c3ccc(F)cc3F)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-11-6-23-14(25(9)11)12-4-3-10(18)5-13(12)19/h3-6,9,27H,7-8H2,1-2H3/t9-,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426328
PNG
(US10526325, Compound A5 | US10829489, Compound A5)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccc(F)cc1F)C(F)(F)F
Show InChI InChI=1S/C16H14F5N3O2/c1-15(26,16(19,20)21)14(25)23-5-4-12-9(8-23)7-22-24(12)13-3-2-10(17)6-11(13)18/h2-3,6-7,26H,4-5,8H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426330
PNG
(US10526325, Compound A7 | US10829489, Compound A7)
Show SMILES CC(C)(C)n1ncc2CN(CCc12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C14H20F3N3O2/c1-12(2,3)20-10-5-6-19(8-9(10)7-18-20)11(21)13(4,22)14(15,16)17/h7,22H,5-6,8H2,1-4H3/t13-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426338
PNG
(US10526325, Compound A14 | US10829489, Compound A1...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472700
PNG
((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-1-(7-methyl...)
Show SMILES CC1CN(Cc2cnn(c12)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2/c1-11-9-22(15(24)16(2,25)17(18,19)20)10-12-8-21-23(14(11)12)13-6-4-3-5-7-13/h3-8,11,25H,9-10H2,1-2H3/t11?,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426348
PNG
(US10526325, Compound A24 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccccc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-6-4-3-5-12(13)18/h3-7,10,26H,8-9H2,1-2H3/t10-,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426364
PNG
(US10526325, Compound A40 | US10829489, Compound A4...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cn1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-5-22-24(13(9)10)12-4-3-11(17)6-21-12/h3-6,9,26H,7-8H2,1-2H3/t9-,15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426333
PNG
(US10526325, Compound A10 | US10829489, Compound A1...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF3N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10-,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426354
PNG
(US10526325, Compound A30 | US10829489, Compound A3...)
Show SMILES COc1ccc(cn1)-n1ncc2CN(C[C@@H](C)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3/c1-10-8-23(15(25)16(2,26)17(18,19)20)9-11-6-22-24(14(10)11)12-4-5-13(27-3)21-7-12/h4-7,10,26H,8-9H2,1-3H3/t10-,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426326
PNG
(US10526325, Compound A3 | US10829489, Compound A3)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-8-7-13-11(10-21)9-20-22(13)12-5-3-2-4-6-12/h2-6,9,24H,7-8,10H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426327
PNG
(US10526325, Compound A4 | US10829489, Compound A4)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-10(9-22)8-21-23(13)12-4-2-11(17)3-5-12/h2-5,8,25H,6-7,9H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426344
PNG
(US10526325, Compound A20 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-10-6-23-25(14(9)10)13-4-3-11(18)5-12(13)19/h3-6,9,27H,7-8H2,1-2H3/t9-,16-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426358
PNG
(US10526325, Compound A34 | US10829489, Compound A3...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ncc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H15F5N4O2/c1-8-6-24(14(26)15(2,27)16(19,20)21)7-9-4-23-25(12(8)9)13-11(18)3-10(17)5-22-13/h3-5,8,27H,6-7H2,1-2H3/t8-,15-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426342
PNG
(US10526325, Compound A18 | US10829489, Compound A1...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2/c1-11-9-22(15(24)16(2,25)17(18,19)20)10-12-8-21-23(14(11)12)13-6-4-3-5-7-13/h3-8,11,25H,9-10H2,1-2H3/t11-,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426362
PNG
(US10526325, Compound A38 | US10829489, Compound A3...)
Show SMILES C[C@@H]1CN(Cc2cnn(C3CCC(O)CC3)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H24F3N3O3/c1-10-8-22(15(25)16(2,26)17(18,19)20)9-11-7-21-23(14(10)11)12-3-5-13(24)6-4-12/h7,10,12-13,24,26H,3-6,8-9H2,1-2H3/t10-,12?,13?,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426376
PNG
(US10526325, Compound A52 | US10829489, Compound A5...)
Show SMILES C[C@@H]1CN(Cc2cnc(-c3ccc(F)cc3)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-13-7-22-14(24(10)13)11-3-5-12(18)6-4-11/h3-7,10,26H,8-9H2,1-2H3/t10-,16-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426349
PNG
(US10526325, Compound A25 | US10829489, Compound A2...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccccc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-6-4-3-5-12(13)18/h3-7,10,26H,8-9H2,1-2H3/t10-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426353
PNG
(US10526325, Compound A29 | US10829489, Compound A2...)
Show SMILES C[C@H]1CN(Cc2cn[nH]c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C11H14F3N3O2/c1-6-4-17(5-7-3-15-16-8(6)7)9(18)10(2,19)11(12,13)14/h3,6,19H,4-5H2,1-2H3,(H,15,16)/t6-,10+/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426351
PNG
(US10526325, Compound A27 | US10829489, Compound A2...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccccc1C#N)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O2/c1-11-9-24(16(26)17(2,27)18(19,20)21)10-13-8-23-25(15(11)13)14-6-4-3-5-12(14)7-22/h3-6,8,11,27H,9-10H2,1-2H3/t11-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426381
PNG
(US10526325, Compound A57 | US10829489, Compound A5...)
Show SMILES C[C@@H]1CN(Cc2cnc(-c3ncc(F)cc3F)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H15F5N4O2/c1-8-6-24(14(26)15(2,27)16(19,20)21)7-10-5-23-13(25(8)10)12-11(18)3-9(17)4-22-12/h3-5,8,27H,6-7H2,1-2H3/t8-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426369
PNG
(US10526325, Compound A45 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)ncn2-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-12(8-22)21-9-23(13)11-4-2-10(17)3-5-11/h2-5,9,25H,6-8H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426363
PNG
(US10526325, Compound A39 | US10829489, Compound A3...)
Show SMILES C[C@H]1CN(Cc2cnn(C3CCC(O)CC3)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H24F3N3O3/c1-10-8-22(15(25)16(2,26)17(18,19)20)9-11-7-21-23(14(10)11)12-3-5-13(24)6-4-12/h7,10,12-13,24,26H,3-6,8-9H2,1-2H3/t10-,12?,13?,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426345
PNG
(US10526325, Compound A21 | US10829489, Compound A2...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-10-6-23-25(14(9)10)13-4-3-11(18)5-12(13)19/h3-6,9,27H,7-8H2,1-2H3/t9-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472701
PNG
((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-1-(7-methyl...)
Show SMILES CC1CN(Cc2cn(nc12)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2/c1-11-8-22(15(24)16(2,25)17(18,19)20)9-12-10-23(21-14(11)12)13-6-4-3-5-7-13/h3-7,10-11,25H,8-9H2,1-2H3/t11?,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426379
PNG
(US10526325, Compound A55 | US10829489, Compound A5...)
Show SMILES C[C@H]1CN(Cc2cnc(-c3ccc(F)cc3F)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-11-6-23-14(25(9)11)12-4-3-10(18)5-13(12)19/h3-6,9,27H,7-8H2,1-2H3/t9-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426373
PNG
(US10526325, Compound A49 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)ncc2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-7-8-22-12(9-20-13(22)10-21)11-5-3-2-4-6-11/h2-6,9,24H,7-8,10H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426372
PNG
(US10526325, Compound A48 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)nnc2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O2/c1-14(24,15(16,17)18)13(23)21-7-8-22-11(9-21)19-20-12(22)10-5-3-2-4-6-10/h2-6,24H,7-9H2,1H3/t14-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426366
PNG
(US10526325, Compound A42 | US10829489, Compound A4...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1)C(=O)C(C)(C)O
Show InChI InChI=1S/C17H20FN3O2/c1-11-9-20(16(22)17(2,3)23)10-12-8-19-21(15(11)12)14-6-4-13(18)5-7-14/h4-8,11,23H,9-10H2,1-3H3/t11-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426375
PNG
(US10526325, Compound A51 | US10829489, Compound A5...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)cnc2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(25,16(18,19)20)14(24)22-6-7-23-12(9-22)8-21-13(23)10-2-4-11(17)5-3-10/h2-5,8,25H,6-7,9H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426331
PNG
(US10526325, Compound A8 | US10829489, Compound A8)
Show SMILES CC(C)(C)n1cc2CN(CCc2n1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C14H20F3N3O2/c1-12(2,3)20-8-9-7-19(6-5-10(9)18-20)11(21)13(4,22)14(15,16)17/h8,22H,5-7H2,1-4H3/t13-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426339
PNG
(US10526325, Compound A15 | US10829489, Compound A1...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426359
PNG
(US10526325, Compound A35 | US10829489, Compound A3...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ncc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H15F5N4O2/c1-8-6-24(14(26)15(2,27)16(19,20)21)7-9-4-23-25(12(8)9)13-11(18)3-10(17)5-22-13/h3-5,8,27H,6-7H2,1-2H3/t8-,15+/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426370
PNG
(US10526325, Compound A46 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)nnn2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O2/c1-14(24,15(16,17)18)13(23)21-8-7-12-11(9-21)19-20-22(12)10-5-3-2-4-6-10/h2-6,24H,7-9H2,1H3/t14-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426329
PNG
(US10526325, Compound A6 | US10829489, Compound A6)
Show SMILES C[C@@](O)(C(=O)N1CCc2nn(cc2C1)-c1ccc(F)cc1F)C(F)(F)F
Show InChI InChI=1S/C16H14F5N3O2/c1-15(26,16(19,20)21)14(25)23-5-4-12-9(7-23)8-24(22-12)13-3-2-10(17)6-11(13)18/h2-3,6,8,26H,4-5,7H2,1H3/t15-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426360
PNG
(US10526325, Compound A36 | US10829489, Compound A3...)
Show SMILES COc1ncc(F)c(n1)-n1ncc2CN(C[C@@H](C)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H17F4N5O3/c1-8-6-24(13(26)15(2,27)16(18,19)20)7-9-4-22-25(11(8)9)12-10(17)5-21-14(23-12)28-3/h4-5,8,27H,6-7H2,1-3H3/t8-,15-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472850
PNG
((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-1-(3-phenyl...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)ncn2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-8-7-13-12(9-21)20-10-22(13)11-5-3-2-4-6-11/h2-6,10,24H,7-9H2,1H3/t15-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426368
PNG
(US10526325, Compound A44 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)ncn2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-12(8-22)21-9-23(13)11-4-2-10(17)3-5-11/h2-5,9,25H,6-8H2,1H3/t15-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426371
PNG
(US10526325, Compound A47 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)nnn2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C15H14F4N4O2/c1-14(25,15(17,18)19)13(24)22-7-6-12-11(8-22)20-21-23(12)10-4-2-9(16)3-5-10/h2-5,25H,6-8H2,1H3/t14-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426343
PNG
(US10526325, Compound A19 | US10829489, Compound A1...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2/c1-11-9-22(15(24)16(2,25)17(18,19)20)10-12-8-21-23(14(11)12)13-6-4-3-5-7-13/h3-8,11,25H,9-10H2,1-2H3/t11-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426352
PNG
(US10526325, Compound A28 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cn[nH]c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C11H14F3N3O2/c1-6-4-17(5-7-3-15-16-8(6)7)9(18)10(2,19)11(12,13)14/h3,6,19H,4-5H2,1-2H3,(H,15,16)/t6-,10-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426361
PNG
(US10526325, Compound A37 | US10829489, Compound A3...)
Show SMILES COc1ncc(F)c(n1)-n1ncc2CN(C[C@H](C)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H17F4N5O3/c1-8-6-24(13(26)15(2,27)16(18,19)20)7-9-4-22-25(11(8)9)12-10(17)5-21-14(23-12)28-3/h4-5,8,27H,6-7H2,1-3H3/t8-,15+/m0/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426374
PNG
(US10526325, Compound A50 | US10829489, Compound A5...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)cnc2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-7-8-22-12(10-21)9-20-13(22)11-5-3-2-4-6-11/h2-6,9,24H,7-8,10H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472697
PNG
((2R)-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-7-methy...)
Show SMILES CC1CN(Cc2cn(nc12)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-7-23(15(25)16(2,26)17(19,20)21)8-11-9-24(22-14(10)11)13-5-3-12(18)4-6-13/h3-6,9-10,26H,7-8H2,1-2H3/t10?,16-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426334
PNG
(US10526325, Compound A11 | US10829489, Compound A1...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF3N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426347
PNG
(US10526325, Compound A23 | US10829489, Compound A2...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)C(C)(C)C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C15H22F3N3O2/c1-9-7-20(12(22)14(5,23)15(16,17)18)8-10-6-19-21(11(9)10)13(2,3)4/h6,9,23H,7-8H2,1-5H3/t9-,14+/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426377
PNG
(US10526325, Compound A53 | US10829489, Compound A5...)
Show SMILES C[C@H]1CN(Cc2cnc(-c3ccc(F)cc3)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-13-7-22-14(24(10)13)11-3-5-12(18)6-4-11/h3-7,10,26H,8-9H2,1-2H3/t10-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426325
PNG
(US10526325, Compound A2 | US10829489, Compound A2)
Show SMILES C[C@@](O)(C(=O)N1CCc2nn(cc2C1)-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-10(8-22)9-23(21-13)12-4-2-11(17)3-5-12/h2-5,9,25H,6-8H2,1H3/t15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426355
PNG
(US10526325, Compound A31 | US10829489, Compound A3...)
Show SMILES COc1ccc(cn1)-n1ncc2CN(C[C@H](C)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3/c1-10-8-23(15(25)16(2,26)17(18,19)20)9-11-6-22-24(14(10)11)12-4-5-13(27-3)21-7-12/h4-7,10,26H,8-9H2,1-3H3/t10-,16+/m0/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426357
PNG
(US10526325, Compound A33 | US10829489, Compound A3...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ncccc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-6-22-24(12(9)10)13-11(17)4-3-5-21-13/h3-6,9,26H,7-8H2,1-2H3/t9-,15+/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426350
PNG
(US10526325, Compound A26 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccccc1C#N)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H17F3N4O2/c1-11-9-24(16(26)17(2,27)18(19,20)21)10-13-8-23-25(15(11)13)14-6-4-3-5-12(14)7-22/h3-6,8,11,27H,9-10H2,1-2H3/t11-,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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426365
PNG
(US10526325, Compound A41 | US10829489, Compound A4...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccc(F)cn1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-5-22-24(13(9)10)12-4-3-11(17)6-21-12/h3-6,9,26H,7-8H2,1-2H3/t9-,15+/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426380
PNG
(US10526325, Compound A56 | US10829489, Compound A5...)
Show SMILES C[C@H]1CN(Cc2cnc(-c3ncc(F)cc3F)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H15F5N4O2/c1-8-6-24(14(26)15(2,27)16(19,20)21)7-10-5-23-13(25(8)10)12-11(18)3-9(17)4-22-12/h3-5,8,27H,6-7H2,1-2H3/t8-,15+/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426362
PNG
(US10526325, Compound A38 | US10829489, Compound A3...)
Show SMILES C[C@@H]1CN(Cc2cnn(C3CCC(O)CC3)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H24F3N3O3/c1-10-8-22(15(25)16(2,26)17(18,19)20)9-11-7-21-23(14(10)11)12-3-5-13(24)6-4-12/h7,10,12-13,24,26H,3-6,8-9H2,1-2H3/t10-,12?,13?,16-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426364
PNG
(US10526325, Compound A40 | US10829489, Compound A4...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cn1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-5-22-24(13(9)10)12-4-3-11(17)6-21-12/h3-6,9,26H,7-8H2,1-2H3/t9-,15-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426369
PNG
(US10526325, Compound A45 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)ncn2-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-12(8-22)21-9-23(13)11-4-2-10(17)3-5-11/h2-5,9,25H,6-8H2,1H3/t15-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426329
PNG
(US10526325, Compound A6 | US10829489, Compound A6)
Show SMILES C[C@@](O)(C(=O)N1CCc2nn(cc2C1)-c1ccc(F)cc1F)C(F)(F)F
Show InChI InChI=1S/C16H14F5N3O2/c1-15(26,16(19,20)21)14(25)23-5-4-12-9(7-23)8-24(22-12)13-3-2-10(17)6-11(13)18/h2-3,6,8,26H,4-5,7H2,1H3/t15-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426333
PNG
(US10526325, Compound A10 | US10829489, Compound A1...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF3N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10-,16-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472700
PNG
((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-1-(7-methyl...)
Show SMILES CC1CN(Cc2cnn(c12)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2/c1-11-9-22(15(24)16(2,25)17(18,19)20)10-12-8-21-23(14(11)12)13-6-4-3-5-7-13/h3-8,11,25H,9-10H2,1-2H3/t11?,16-/m1/s1
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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426356
PNG
(US10526325, Compound A32 | US10829489, Compound A3...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ncccc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H16F4N4O2/c1-9-7-23(14(25)15(2,26)16(18,19)20)8-10-6-22-24(12(9)10)13-11(17)4-3-5-21-13/h3-6,9,26H,7-8H2,1-2H3/t9-,15-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426325
PNG
(US10526325, Compound A2 | US10829489, Compound A2)
Show SMILES C[C@@](O)(C(=O)N1CCc2nn(cc2C1)-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-10(8-22)9-23(21-13)12-4-2-11(17)3-5-12/h2-5,9,25H,6-8H2,1H3/t15-/m1/s1
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n/an/an/a 1.65E+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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426334
PNG
(US10526325, Compound A11 | US10829489, Compound A1...)
Show SMILES C[C@H]1CN(Cc2cnn(c12)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF3N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10-,16+/m0/s1
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n/an/an/a 1.65E+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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426352
PNG
(US10526325, Compound A28 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cn[nH]c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C11H14F3N3O2/c1-6-4-17(5-7-3-15-16-8(6)7)9(18)10(2,19)11(12,13)14/h3,6,19H,4-5H2,1-2H3,(H,15,16)/t6-,10-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426344
PNG
(US10526325, Compound A20 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-10-6-23-25(14(9)10)13-4-3-11(18)5-12(13)19/h3-6,9,27H,7-8H2,1-2H3/t9-,16-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426366
PNG
(US10526325, Compound A42 | US10829489, Compound A4...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1)C(=O)C(C)(C)O
Show InChI InChI=1S/C17H20FN3O2/c1-11-9-20(16(22)17(2,3)23)10-12-8-19-21(15(11)12)14-6-4-13(18)5-7-14/h4-8,11,23H,9-10H2,1-3H3/t11-/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426370
PNG
(US10526325, Compound A46 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)nnn2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O2/c1-14(24,15(16,17)18)13(23)21-8-7-12-11(9-21)19-20-22(12)10-5-3-2-4-6-10/h2-6,24H,7-9H2,1H3/t14-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426371
PNG
(US10526325, Compound A47 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)nnn2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C15H14F4N4O2/c1-14(25,15(17,18)19)13(24)22-7-6-12-11(8-22)20-21-23(12)10-4-2-9(16)3-5-10/h2-5,25H,6-8H2,1H3/t14-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426378
PNG
(US10526325, Compound A54 | US10829489, Compound A5...)
Show SMILES C[C@@H]1CN(Cc2cnc(-c3ccc(F)cc3F)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H16F5N3O2/c1-9-7-24(15(26)16(2,27)17(20,21)22)8-11-6-23-14(25(9)11)12-4-3-10(18)5-13(12)19/h3-6,9,27H,7-8H2,1-2H3/t9-,16-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426331
PNG
(US10526325, Compound A8 | US10829489, Compound A8)
Show SMILES CC(C)(C)n1cc2CN(CCc2n1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C14H20F3N3O2/c1-12(2,3)20-8-9-7-19(6-5-10(9)18-20)11(21)13(4,22)14(15,16)17/h8,22H,5-7H2,1-4H3/t13-/m1/s1
PDB

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n/an/an/a 1.65E+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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472701
PNG
((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-1-(7-methyl...)
Show SMILES CC1CN(Cc2cn(nc12)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2/c1-11-8-22(15(24)16(2,25)17(18,19)20)9-12-10-23(21-14(11)12)13-6-4-3-5-7-13/h3-7,10-11,25H,8-9H2,1-2H3/t11?,16-/m1/s1
PDB

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n/an/an/a 1.65E+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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426348
PNG
(US10526325, Compound A24 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccccc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-6-4-3-5-12(13)18/h3-7,10,26H,8-9H2,1-2H3/t10-,16-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426354
PNG
(US10526325, Compound A30 | US10829489, Compound A3...)
Show SMILES COc1ccc(cn1)-n1ncc2CN(C[C@@H](C)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H19F3N4O3/c1-10-8-23(15(25)16(2,26)17(18,19)20)9-11-6-22-24(14(10)11)12-4-5-13(27-3)21-7-12/h4-7,10,26H,8-9H2,1-3H3/t10-,16-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426358
PNG
(US10526325, Compound A34 | US10829489, Compound A3...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ncc(F)cc1F)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H15F5N4O2/c1-8-6-24(14(26)15(2,27)16(19,20)21)7-9-4-23-25(12(8)9)13-11(18)3-10(17)5-22-13/h3-5,8,27H,6-7H2,1-2H3/t8-,15-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426368
PNG
(US10526325, Compound A44 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)ncn2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-12(8-22)21-9-23(13)11-4-2-10(17)3-5-11/h2-5,9,25H,6-8H2,1H3/t15-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426326
PNG
(US10526325, Compound A3 | US10829489, Compound A3)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-8-7-13-11(10-21)9-20-22(13)12-5-3-2-4-6-12/h2-6,9,24H,7-8,10H2,1H3/t15-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426361
PNG
(US10526325, Compound A37 | US10829489, Compound A3...)
Show SMILES COc1ncc(F)c(n1)-n1ncc2CN(C[C@H](C)c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H17F4N5O3/c1-8-6-24(13(26)15(2,27)16(18,19)20)7-9-4-22-25(11(8)9)12-10(17)5-21-14(23-12)28-3/h4-5,8,27H,6-7H2,1-3H3/t8-,15+/m0/s1
PDB

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n/an/an/a 1.65E+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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426372
PNG
(US10526325, Compound A48 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)nnc2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N4O2/c1-14(24,15(16,17)18)13(23)21-7-8-22-11(9-21)19-20-12(22)10-5-3-2-4-6-10/h2-6,24H,7-9H2,1H3/t14-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426381
PNG
(US10526325, Compound A57 | US10829489, Compound A5...)
Show SMILES C[C@@H]1CN(Cc2cnc(-c3ncc(F)cc3F)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C16H15F5N4O2/c1-8-6-24(14(26)15(2,27)16(19,20)21)7-10-5-23-13(25(8)10)12-11(18)3-9(17)4-22-12/h3-5,8,27H,6-7H2,1-2H3/t8-,15-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426324
PNG
(US10526325, Compound A1 | US10829489, Compound A1)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15ClF3N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-10(9-22)8-21-23(13)12-4-2-11(17)3-5-12/h2-5,8,25H,6-7,9H2,1H3/t15-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426342
PNG
(US10526325, Compound A18 | US10829489, Compound A1...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H18F3N3O2/c1-11-9-22(15(24)16(2,25)17(18,19)20)10-12-8-21-23(14(11)12)13-6-4-3-5-7-13/h3-8,11,25H,9-10H2,1-2H3/t11-,16-/m1/s1
PDB

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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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426346
PNG
(US10526325, Compound A22 | US10829489, Compound A2...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)C(C)(C)C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C15H22F3N3O2/c1-9-7-20(12(22)14(5,23)15(16,17)18)8-10-6-19-21(11(9)10)13(2,3)4/h6,9,23H,7-8H2,1-5H3/t9-,14-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426353
PNG
(US10526325, Compound A29 | US10829489, Compound A2...)
Show SMILES C[C@H]1CN(Cc2cn[nH]c12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C11H14F3N3O2/c1-6-4-17(5-7-3-15-16-8(6)7)9(18)10(2,19)11(12,13)14/h3,6,19H,4-5H2,1-2H3,(H,15,16)/t6-,10+/m0/s1
PDB

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n/an/an/a 1.65E+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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472850
PNG
((R)-3,3,3-Trifluoro-2-hydroxy-2-methyl-1-(3-phenyl...)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)ncn2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-8-7-13-12(9-21)20-10-22(13)11-5-3-2-4-6-11/h2-6,10,24H,7-9H2,1H3/t15-/m1/s1
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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426373
PNG
(US10526325, Compound A49 | US10829489, Compound A4...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)ncc2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-7-8-22-12(9-20-13(22)10-21)11-5-3-2-4-6-11/h2-6,9,24H,7-8,10H2,1H3/t15-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426375
PNG
(US10526325, Compound A51 | US10829489, Compound A5...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)cnc2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(25,16(18,19)20)14(24)22-6-7-23-12(9-22)8-21-13(23)10-2-4-11(17)5-3-10/h2-5,8,25H,6-7,9H2,1H3/t15-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426327
PNG
(US10526325, Compound A4 | US10829489, Compound A4)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C16H15F4N3O2/c1-15(25,16(18,19)20)14(24)22-7-6-13-10(9-22)8-21-23(13)12-4-2-11(17)3-5-12/h2-5,8,25H,6-7,9H2,1H3/t15-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426328
PNG
(US10526325, Compound A5 | US10829489, Compound A5)
Show SMILES C[C@@](O)(C(=O)N1CCc2c(C1)cnn2-c1ccc(F)cc1F)C(F)(F)F
Show InChI InChI=1S/C16H14F5N3O2/c1-15(26,16(19,20)21)14(25)23-5-4-12-9(8-23)7-22-24(12)13-3-2-10(17)6-11(13)18/h2-3,6-7,26H,4-5,8H2,1H3/t15-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426330
PNG
(US10526325, Compound A7 | US10829489, Compound A7)
Show SMILES CC(C)(C)n1ncc2CN(CCc12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C14H20F3N3O2/c1-12(2,3)20-10-5-6-19(8-9(10)7-18-20)11(21)13(4,22)14(15,16)17/h7,22H,5-6,8H2,1-4H3/t13-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426332
PNG
((2R)-1-[1-(4-chlorophenyl)-7-methyl-6,7-dihydro-4H...)
Show SMILES CC1CN(Cc2cnn(c12)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17ClF3N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10?,16-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472696
PNG
((2R)-3,3,3-trifluoro-1-[1-(4-fluorophenyl)-7-methy...)
Show SMILES CC1CN(Cc2cnn(c12)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10?,16-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM472697
PNG
((2R)-3,3,3-trifluoro-1-[2-(4-fluorophenyl)-7-methy...)
Show SMILES CC1CN(Cc2cn(nc12)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-7-23(15(25)16(2,26)17(19,20)21)8-11-9-24(22-14(10)11)13-5-3-12(18)4-6-13/h3-6,9-10,26H,7-8H2,1-2H3/t10?,16-/m1/s1
PDB

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n/an/an/a 1.65E+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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426338
PNG
(US10526325, Compound A14 | US10829489, Compound A1...)
Show SMILES C[C@@H]1CN(Cc2cnn(c12)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-11-7-22-24(14(10)11)13-5-3-12(18)4-6-13/h3-7,10,26H,8-9H2,1-2H3/t10-,16-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426374
PNG
(US10526325, Compound A50 | US10829489, Compound A5...)
Show SMILES C[C@@](O)(C(=O)N1CCn2c(C1)cnc2-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O2/c1-15(24,16(17,18)19)14(23)21-7-8-22-12(10-21)9-20-13(22)11-5-3-2-4-6-11/h2-6,9,24H,7-8,10H2,1H3/t15-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

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


(Homo sapiens (Human))
BDBM426376
PNG
(US10526325, Compound A52 | US10829489, Compound A5...)
Show SMILES C[C@@H]1CN(Cc2cnc(-c3ccc(F)cc3)n12)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C17H17F4N3O2/c1-10-8-23(15(25)16(2,26)17(19,20)21)9-13-7-22-14(24(10)13)11-3-5-12(18)6-4-11/h3-7,10,26H,8-9H2,1-2H3/t10-,16-/m1/s1
PDB

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n/an/an/a<300n/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 US10829489 (2020)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%