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Patent code US11026936

Compile Data Set for Download or QSAR
Found 57 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))
BDBM501390
PNG
(US11026936, Compound A19)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc([nH]1)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F4N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501396
PNG
(US11026936, Compound A28)
Show SMILES COc1ccc(cc1)-c1nnc([nH]1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H27F3N4O3/c1-13-12-29(19(30)20(2,31)22(23,24)25)11-8-16(13)21(9-10-21)18-26-17(27-28-18)14-4-6-15(32-3)7-5-14/h4-7,13,16,31H,8-12H2,1-3H3,(H,26,27,28)/t13-,16+,20-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501392
PNG
(US11026936, Compound A22)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc([nH]1)-c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H27F3N4O2/c1-13-4-6-15(7-5-13)17-26-18(28-27-17)21(9-10-21)16-8-11-29(12-14(16)2)19(30)20(3,31)22(23,24)25/h4-7,14,16,31H,8-12H2,1-3H3,(H,26,27,28)/t14-,16+,20-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501404
PNG
(US11026936, Compound A40)
Show SMILES COc1ccc(cn1)-c1nnc([nH]1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O3/c1-12-11-29(18(30)19(2,31)21(22,23)24)9-6-14(12)20(7-8-20)17-26-16(27-28-17)13-4-5-15(32-3)25-10-13/h4-5,10,12,14,31H,6-9,11H2,1-3H3,(H,26,27,28)/t12-,14+,19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501406
PNG
(US11026936, Compound A43)
Show SMILES COc1ccc(cn1)-c1nnc(o1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O4/c1-12-11-28(18(29)19(2,30)21(22,23)24)9-6-14(12)20(7-8-20)17-27-26-16(32-17)13-4-5-15(31-3)25-10-13/h4-5,10,12,14,30H,6-9,11H2,1-3H3/t12-,14+,19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501394
PNG
(US11026936, Compound A25)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc(o1)-c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O3/c1-13-4-6-15(7-5-13)17-26-27-18(31-17)21(9-10-21)16-8-11-28(12-14(16)2)19(29)20(3,30)22(23,24)25/h4-7,14,16,30H,8-12H2,1-3H3/t14-,16+,20-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501385
PNG
(US11026936, Compound A14)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc([nH]1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13-,15+,19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501402
PNG
(US11026936, Compound A37)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc(o1)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H23ClF3N3O3/c1-12-11-28(18(29)19(2,30)21(23,24)25)10-7-15(12)20(8-9-20)17-27-26-16(31-17)13-3-5-14(22)6-4-13/h3-6,12,15,30H,7-11H2,1-2H3/t12-,15+,19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501388
PNG
(US11026936, Compound A16)
Show SMILES C[C@H]1CN(CCC1C1(CC1)c1nnc(o1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F3N3O3/c1-13-12-27(18(28)19(2,29)21(22,23)24)11-8-15(13)20(9-10-20)17-26-25-16(30-17)14-6-4-3-5-7-14/h3-7,13,15,29H,8-12H2,1-2H3/t13-,15?,19+/m0/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501398
PNG
(US11026936, Compound A31)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O4/c1-13-12-28(19(29)20(2,30)22(23,24)25)11-8-16(13)21(9-10-21)18-27-26-17(32-18)14-4-6-15(31-3)7-5-14/h4-7,13,16,30H,8-12H2,1-3H3/t13-,16+,20-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501400
PNG
(US11026936, Compound A34)
Show SMILES C[C@H]1CN(CC[C@H]1C1(CC1)c1nnc([nH]1)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24ClF3N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19+/m0/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501383
PNG
(US11026936, Compound A12)
Show SMILES CC1CN(CCC1C1(CC1)c1nnc(o1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F3N3O3/c1-13-12-27(18(28)19(2,29)21(22,23)24)11-8-15(13)20(9-10-20)17-26-25-16(30-17)14-6-4-3-5-7-14/h3-7,13,15,29H,8-12H2,1-2H3/t13?,15?,19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501367
PNG
(US11026936, Compound A3)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C20H25F3N4O2/c1-18(2,16-24-15(25-26-16)13-7-5-4-6-8-13)14-9-11-27(12-10-14)17(28)19(3,29)20(21,22)23/h4-8,14,29H,9-12H2,1-3H3,(H,24,25,26)/t19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501381
PNG
(US11026936, Compound A11)
Show SMILES CC1CN(CCC1C1(CC1)c1n[nH]c(n1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13?,15?,19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501380
PNG
(US11026936, Compound A10)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc(o1)C1CCCCC1
Show InChI InChI=1S/C20H30F3N3O3/c1-18(2,16-25-24-15(29-16)13-7-5-4-6-8-13)14-9-11-26(12-10-14)17(27)19(3,28)20(21,22)23/h13-14,28H,4-12H2,1-3H3/t19-/m1/s1
PDB

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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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501370
PNG
(US11026936, Compound A5)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1nnc(o1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H22F3N3O3/c1-18(28,20(21,22)23)17(27)26-11-7-14(8-12-26)19(9-10-19)16-25-24-15(29-16)13-5-3-2-4-6-13/h2-6,14,28H,7-12H2,1H3/t18-/m1/s1
PDB

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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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501366
PNG
(US11026936, Compound A2)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1nnc([nH]1)-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C20H22F4N4O2/c1-18(30,20(22,23)24)17(29)28-10-6-13(7-11-28)19(8-9-19)16-25-15(26-27-16)12-2-4-14(21)5-3-12/h2-5,13,30H,6-11H2,1H3,(H,25,26,27)/t18-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501371
PNG
(US11026936, Compound A6)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1nnc(o1)-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O3/c1-18(29,20(22,23)24)17(28)27-10-6-13(7-11-27)19(8-9-19)16-26-25-15(30-16)12-2-4-14(21)5-3-12/h2-5,13,29H,6-11H2,1H3/t18-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501365
PNG
(US11026936, Compound A1)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1n[nH]c(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4O2/c1-18(29,20(21,22)23)17(28)27-11-7-14(8-12-27)19(9-10-19)16-24-15(25-26-16)13-5-3-2-4-6-13/h2-6,14,29H,7-12H2,1H3,(H,24,25,26)/t18-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501379
PNG
(US11026936, Compound A9)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C20H24F3N3O3/c1-18(2,16-25-24-15(29-16)13-7-5-4-6-8-13)14-9-11-26(12-10-14)17(27)19(3,28)20(21,22)23/h4-8,14,28H,9-12H2,1-3H3/t19-/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501368
PNG
(US11026936, Compound A4)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc([nH]1)C1CCCCC1
Show InChI InChI=1S/C20H31F3N4O2/c1-18(2,16-24-15(25-26-16)13-7-5-4-6-8-13)14-9-11-27(12-10-14)17(28)19(3,29)20(21,22)23/h13-14,29H,4-12H2,1-3H3,(H,24,25,26)/t19-/m1/s1
PDB

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n/an/a 1.40E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501397
PNG
(US11026936, Compound A30)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C1(CC1)[C@@H]1CCN(C[C@@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O4/c1-13-12-28(19(29)20(2,30)22(23,24)25)11-8-16(13)21(9-10-21)18-27-26-17(32-18)14-4-6-15(31-3)7-5-14/h4-7,13,16,30H,8-12H2,1-3H3/t13-,16+,20+/m0/s1
PDB

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n/an/a 1.90E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501378
PNG
(US11026936, Compound A8)
Show SMILES CC(C)(C)c1nnc(o1)C1(CC1)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H26F3N3O3/c1-15(2,3)12-22-23-13(27-12)17(7-8-17)11-5-9-24(10-6-11)14(25)16(4,26)18(19,20)21/h11,26H,5-10H2,1-4H3/t16-/m1/s1
PDB

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n/an/a 2.40E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501389
PNG
(US11026936, Compound A18)
Show SMILES C[C@H]1CN(CC[C@H]1C1(CC1)c1nnc([nH]1)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F4N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19+/m0/s1
PDB

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n/an/a 2.60E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501372
PNG
(US11026936, Compound A7)
Show SMILES Cc1nnc(o1)C1(CC1)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C15H20F3N3O3/c1-9-19-20-11(24-9)14(5-6-14)10-3-7-21(8-4-10)12(22)13(2,23)15(16,17)18/h10,23H,3-8H2,1-2H3/t13-/m1/s1
PDB

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n/an/a 3.50E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501391
PNG
(US11026936, Compound A21)
Show SMILES C[C@H]1CN(CC[C@H]1C1(CC1)c1nnc([nH]1)-c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H27F3N4O2/c1-13-4-6-15(7-5-13)17-26-18(28-27-17)21(9-10-21)16-8-11-29(12-14(16)2)19(30)20(3,31)22(23,24)25/h4-7,14,16,31H,8-12H2,1-3H3,(H,26,27,28)/t14-,16+,20+/m0/s1
PDB

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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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501403
PNG
(US11026936, Compound A39)
Show SMILES COc1ccc(cn1)-c1nnc([nH]1)C1(CC1)[C@@H]1CCN(C[C@@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O3/c1-12-11-29(18(30)19(2,31)21(22,23)24)9-6-14(12)20(7-8-20)17-26-16(27-28-17)13-4-5-15(32-3)25-10-13/h4-5,10,12,14,31H,6-9,11H2,1-3H3,(H,26,27,28)/t12-,14+,19+/m0/s1
PDB

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n/an/a 6.00E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501384
PNG
(US11026936, Compound A13)
Show SMILES C[C@H]1CN(CC[C@H]1C1(CC1)c1nnc([nH]1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13-,15+,19+/m0/s1
PDB

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n/an/a 6.60E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501393
PNG
(US11026936, Compound A24)
Show SMILES C[C@H]1CN(CC[C@H]1C1(CC1)c1nnc(o1)-c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O3/c1-13-4-6-15(7-5-13)17-26-27-18(31-17)21(9-10-21)16-8-11-28(12-14(16)2)19(29)20(3,30)22(23,24)25/h4-7,14,16,30H,8-12H2,1-3H3/t14-,16+,20+/m0/s1
PDB

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n/an/a 7.30E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501401
PNG
(US11026936, Compound A36)
Show SMILES C[C@H]1CN(CC[C@H]1C1(CC1)c1nnc(o1)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H23ClF3N3O3/c1-12-11-28(18(29)19(2,30)21(23,24)25)10-7-15(12)20(8-9-20)17-27-26-16(31-17)13-3-5-14(22)6-4-13/h3-6,12,15,30H,7-11H2,1-2H3/t12-,15+,19+/m0/s1
PDB

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n/an/a 8.20E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501386
PNG
(US11026936, Compound A15)
Show SMILES C[C@@H]1CN(CCC1C1(CC1)c1nnc(o1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F3N3O3/c1-13-12-27(18(28)19(2,29)21(22,23)24)11-8-15(13)20(9-10-20)17-26-25-16(30-17)14-6-4-3-5-7-14/h3-7,13,15,29H,8-12H2,1-2H3/t13-,15?,19-/m1/s1
PDB

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n/an/a 1.10E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501395
PNG
(US11026936, Compound A27)
Show SMILES COc1ccc(cc1)-c1nnc([nH]1)C1(CC1)[C@@H]1CCN(C[C@@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H27F3N4O3/c1-13-12-29(19(30)20(2,31)22(23,24)25)11-8-16(13)21(9-10-21)18-26-17(27-28-18)14-4-6-15(32-3)7-5-14/h4-7,13,16,31H,8-12H2,1-3H3,(H,26,27,28)/t13-,16+,20+/m0/s1
PDB

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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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501399
PNG
(US11026936, Compound A33)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc([nH]1)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24ClF3N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19-/m1/s1
PDB

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n/an/a 1.80E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501405
PNG
(US11026936, Compound A42)
Show SMILES COc1ccc(cn1)-c1nnc(o1)C1(CC1)[C@@H]1CCN(C[C@@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O4/c1-12-11-28(18(29)19(2,30)21(22,23)24)9-6-14(12)20(7-8-20)17-27-26-16(32-17)13-4-5-15(31-3)25-10-13/h4-5,10,12,14,30H,6-9,11H2,1-3H3/t12-,14+,19+/m0/s1
PDB

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n/an/a 2.90E+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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501366
PNG
(US11026936, Compound A2)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1nnc([nH]1)-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C20H22F4N4O2/c1-18(30,20(22,23)24)17(29)28-10-6-13(7-11-28)19(8-9-19)16-25-15(26-27-16)12-2-4-14(21)5-3-12/h2-5,13,30H,6-11H2,1H3,(H,25,26,27)/t18-/m1/s1
PDB

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n/an/an/a 180n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501388
PNG
(US11026936, Compound A16)
Show SMILES C[C@H]1CN(CCC1C1(CC1)c1nnc(o1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F3N3O3/c1-13-12-27(18(28)19(2,29)21(22,23)24)11-8-15(13)20(9-10-20)17-26-25-16(30-17)14-6-4-3-5-7-14/h3-7,13,15,29H,8-12H2,1-2H3/t13-,15?,19+/m0/s1
PDB

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n/an/an/a 4.90n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501390
PNG
(US11026936, Compound A19)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc([nH]1)-c1ccc(F)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F4N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19-/m1/s1
PDB

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n/an/an/a 4.20n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501383
PNG
(US11026936, Compound A12)
Show SMILES CC1CN(CCC1C1(CC1)c1nnc(o1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24F3N3O3/c1-13-12-27(18(28)19(2,29)21(22,23)24)11-8-15(13)20(9-10-20)17-26-25-16(30-17)14-6-4-3-5-7-14/h3-7,13,15,29H,8-12H2,1-2H3/t13?,15?,19-/m1/s1
PDB

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n/an/an/a 8.70n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501394
PNG
(US11026936, Compound A25)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc(o1)-c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O3/c1-13-4-6-15(7-5-13)17-26-27-18(31-17)21(9-10-21)16-8-11-28(12-14(16)2)19(29)20(3,30)22(23,24)25/h4-7,14,16,30H,8-12H2,1-3H3/t14-,16+,20-/m1/s1
PDB

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n/an/an/a 4.10n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501370
PNG
(US11026936, Compound A5)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1nnc(o1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H22F3N3O3/c1-18(28,20(21,22)23)17(27)26-11-7-14(8-12-26)19(9-10-19)16-25-24-15(29-16)13-5-3-2-4-6-13/h2-6,14,28H,7-12H2,1H3/t18-/m1/s1
PDB

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n/an/an/a 200n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501371
PNG
(US11026936, Compound A6)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1nnc(o1)-c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C20H21F4N3O3/c1-18(29,20(22,23)24)17(28)27-10-6-13(7-11-27)19(8-9-19)16-26-25-15(30-16)12-2-4-14(21)5-3-12/h2-5,13,29H,6-11H2,1H3/t18-/m1/s1
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n/an/an/a 270n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501379
PNG
(US11026936, Compound A9)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C20H24F3N3O3/c1-18(2,16-25-24-15(29-16)13-7-5-4-6-8-13)14-9-11-26(12-10-14)17(27)19(3,28)20(21,22)23/h4-8,14,28H,9-12H2,1-3H3/t19-/m1/s1
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n/an/an/a 50n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501385
PNG
(US11026936, Compound A14)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc([nH]1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13-,15+,19-/m1/s1
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n/an/an/a<2n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501400
PNG
(US11026936, Compound A34)
Show SMILES C[C@H]1CN(CC[C@H]1C1(CC1)c1nnc([nH]1)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H24ClF3N4O2/c1-12-11-29(18(30)19(2,31)21(23,24)25)10-7-15(12)20(8-9-20)17-26-16(27-28-17)13-3-5-14(22)6-4-13/h3-6,12,15,31H,7-11H2,1-2H3,(H,26,27,28)/t12-,15+,19+/m0/s1
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n/an/an/a 2.80n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501380
PNG
(US11026936, Compound A10)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc(o1)C1CCCCC1
Show InChI InChI=1S/C20H30F3N3O3/c1-18(2,16-25-24-15(29-16)13-7-5-4-6-8-13)14-9-11-26(12-10-14)17(27)19(3,28)20(21,22)23/h13-14,28H,4-12H2,1-3H3/t19-/m1/s1
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n/an/an/a 120n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501406
PNG
(US11026936, Compound A43)
Show SMILES COc1ccc(cn1)-c1nnc(o1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O4/c1-12-11-28(18(29)19(2,30)21(22,23)24)9-6-14(12)20(7-8-20)17-27-26-16(32-17)13-4-5-15(31-3)25-10-13/h4-5,10,12,14,30H,6-9,11H2,1-3H3/t12-,14+,19-/m1/s1
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n/an/an/a 3.80n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501404
PNG
(US11026936, Compound A40)
Show SMILES COc1ccc(cn1)-c1nnc([nH]1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H26F3N5O3/c1-12-11-29(18(30)19(2,31)21(22,23)24)9-6-14(12)20(7-8-20)17-26-16(27-28-17)13-4-5-15(32-3)25-10-13/h4-5,10,12,14,31H,6-9,11H2,1-3H3,(H,26,27,28)/t12-,14+,19-/m1/s1
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n/an/an/a 6.5n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501372
PNG
(US11026936, Compound A7)
Show SMILES Cc1nnc(o1)C1(CC1)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C15H20F3N3O3/c1-9-19-20-11(24-9)14(5-6-14)10-3-7-21(8-4-10)12(22)13(2,23)15(16,17)18/h10,23H,3-8H2,1-2H3/t13-/m1/s1
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n/an/an/a 850n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501396
PNG
(US11026936, Compound A28)
Show SMILES COc1ccc(cc1)-c1nnc([nH]1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H27F3N4O3/c1-13-12-29(19(30)20(2,31)22(23,24)25)11-8-16(13)21(9-10-21)18-26-17(27-28-18)14-4-6-15(32-3)7-5-14/h4-7,13,16,31H,8-12H2,1-3H3,(H,26,27,28)/t13-,16+,20-/m1/s1
PDB

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n/an/an/a 2.5n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501381
PNG
(US11026936, Compound A11)
Show SMILES CC1CN(CCC1C1(CC1)c1n[nH]c(n1)-c1ccccc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O2/c1-13-12-28(18(29)19(2,30)21(22,23)24)11-8-15(13)20(9-10-20)17-25-16(26-27-17)14-6-4-3-5-7-14/h3-7,13,15,30H,8-12H2,1-2H3,(H,25,26,27)/t13?,15?,19-/m1/s1
PDB

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n/an/an/a 8.30n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501378
PNG
(US11026936, Compound A8)
Show SMILES CC(C)(C)c1nnc(o1)C1(CC1)C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C18H26F3N3O3/c1-15(2,3)12-22-23-13(27-12)17(7-8-17)11-5-9-24(10-6-11)14(25)16(4,26)18(19,20)21/h11,26H,5-10H2,1-4H3/t16-/m1/s1
PDB

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n/an/an/a 650n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501368
PNG
(US11026936, Compound A4)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc([nH]1)C1CCCCC1
Show InChI InChI=1S/C20H31F3N4O2/c1-18(2,16-24-15(25-26-16)13-7-5-4-6-8-13)14-9-11-27(12-10-14)17(28)19(3,29)20(21,22)23/h13-14,29H,4-12H2,1-3H3,(H,24,25,26)/t19-/m1/s1
PDB

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n/an/an/a 290n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501392
PNG
(US11026936, Compound A22)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc([nH]1)-c1ccc(C)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H27F3N4O2/c1-13-4-6-15(7-5-13)17-26-18(28-27-17)21(9-10-21)16-8-11-29(12-14(16)2)19(30)20(3,31)22(23,24)25/h4-7,14,16,31H,8-12H2,1-3H3,(H,26,27,28)/t14-,16+,20-/m1/s1
PDB

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n/an/an/a 2.60n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501398
PNG
(US11026936, Compound A31)
Show SMILES COc1ccc(cc1)-c1nnc(o1)C1(CC1)[C@H]1CCN(C[C@H]1C)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O4/c1-13-12-28(19(29)20(2,30)22(23,24)25)11-8-16(13)21(9-10-21)18-27-26-17(32-18)14-4-6-15(31-3)7-5-14/h4-7,13,16,30H,8-12H2,1-3H3/t13-,16+,20-/m1/s1
PDB

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n/an/an/a 3.60n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501365
PNG
(US11026936, Compound A1)
Show SMILES C[C@@](O)(C(=O)N1CCC(CC1)C1(CC1)c1n[nH]c(n1)-c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4O2/c1-18(29,20(21,22)23)17(28)27-11-7-14(8-12-27)19(9-10-19)16-24-15(25-26-16)13-5-3-2-4-6-13/h2-6,14,29H,7-12H2,1H3,(H,24,25,26)/t18-/m1/s1
PDB

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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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501402
PNG
(US11026936, Compound A37)
Show SMILES C[C@@H]1CN(CC[C@@H]1C1(CC1)c1nnc(o1)-c1ccc(Cl)cc1)C(=O)[C@@](C)(O)C(F)(F)F
Show InChI InChI=1S/C21H23ClF3N3O3/c1-12-11-28(18(29)19(2,30)21(23,24)25)10-7-15(12)20(8-9-20)17-27-26-16(31-17)13-3-5-14(22)6-4-13/h3-6,12,15,30H,7-11H2,1-2H3/t12-,15+,19-/m1/s1
PDB

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n/an/an/a 2.40n/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 US11026936 (2021)

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


(Homo sapiens (Human))
BDBM501367
PNG
(US11026936, Compound A3)
Show SMILES CC(C)(C1CCN(CC1)C(=O)[C@@](C)(O)C(F)(F)F)c1nnc([nH]1)-c1ccccc1
Show InChI InChI=1S/C20H25F3N4O2/c1-18(2,16-24-15(25-26-16)13-7-5-4-6-8-13)14-9-11-27(12-10-14)17(28)19(3,29)20(21,22)23/h4-8,14,29H,9-12H2,1-3H3,(H,24,25,26)/t19-/m1/s1
PDB

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n/an/an/a 98n/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 US11026936 (2021)

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