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Compile Data Set for Download or QSAR

Found 3175 hits Enz. Inhib. hit(s) with Target = 'IDH1 R132H' AND taxid = 9606   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IDH1 R132H


(Homo sapiens (Human))
BDBM247849
PNG
(US10112931, Example 456 | US9434719, 456 | US96886...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(cc2)C(F)F)n1
Show InChI InChI=1S/C21H21F3N6O2/c1-12(22)17-10-32-21(31)30(17)18-7-8-25-20(28-18)27-13(2)16-9-29(11-26-16)15-5-3-14(4-6-15)19(23)24/h3-9,11-13,17,19H,10H2,1-2H3,(H,25,27,28)/t12-,13-,17+/m0/s1
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US Patent
n/an/a 1n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116236
PNG
(US10035794, Example 11 | US8637508, 11)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N
Show InChI InChI=1S/C20H18F4N6O2/c1-10-6-11(7-25)8-27-14(10)16(31)29-13-5-4-12(21)15(28-13)18(2)9-32-19(3,17(26)30-18)20(22,23)24/h4-6,8H,9H2,1-3H3,(H2,26,30)(H,28,29,31)/t18-,19+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US10035794 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM296116
PNG
((R)-3-(2-(((S)-1-(5-(2-fluoro-3-(trifluoromethyl)p...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1
Show InChI InChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)17-6-7-28-20(32-17)31-12(2)19-29-8-13(9-30-19)14-4-3-5-15(18(14)24)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,28,31,32)/t11-,12-,16+/m0/s1
PDB

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n/an/a<2.29n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/m0/s1
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n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/m0/s1
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US Patent
n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116247
PNG
(US10035794, Example 24 | US8637508, 24)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F
Show InChI InChI=1S/C19H15ClF4N6O2/c1-17(8-32-18(2,16(26)30-17)19(22,23)24)14-11(21)3-4-12(28-14)29-15(31)13-10(20)5-9(6-25)7-27-13/h3-5,7H,8H2,1-2H3,(H2,26,30)(H,28,29,31)/t17-,18+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US10035794 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US8637508, 34)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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US Patent
n/an/a 3n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US10035794 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287795
PNG
(2-[6-(2,3-dihydro-1H- inden-2-ylcarbonyl)-6,11- di...)
Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3Cc4ccccc4C3)c2c1
Show InChI InChI=1S/C26H24N4O/c1-26(2,16-27)21-9-10-22-23(14-21)30(15-19-8-5-11-28-24(19)29-22)25(31)20-12-17-6-3-4-7-18(17)13-20/h3-11,14,20H,12-13,15H2,1-2H3,(H,28,29)
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287785
PNG
(2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...)
Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)
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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287785
PNG
(2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...)
Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)
PDB

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US Patent
n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287883
PNG
(8-(1,2-dimethyl-1H- imidazol-5-yl)-6-(6,7,8,9- tet...)
Show SMILES Cc1ncc(-c2ccc3Nc4ncccc4CN(C(=O)C4CCc5ccccc5CC4)c3c2)n1C
Show InChI InChI=1S/C29H29N5O/c1-19-31-17-27(33(19)2)23-13-14-25-26(16-23)34(18-24-8-5-15-30-28(24)32-25)29(35)22-11-9-20-6-3-4-7-21(20)10-12-22/h3-8,13-17,22H,9-12,18H2,1-2H3,(H,30,32)
PDB

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US Patent
n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287886
PNG
(8-isoxazol-4-yl-6-(6,7,8,9- tetrahydro-5H- benzo[7...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)-c1cnoc1
Show InChI InChI=1S/C27H24N4O2/c32-27(20-9-7-18-4-1-2-5-19(18)8-10-20)31-16-22-6-3-13-28-26(22)30-24-12-11-21(14-25(24)31)23-15-29-33-17-23/h1-6,11-15,17,20H,7-10,16H2,(H,28,30)
PDB

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US Patent
n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287889
PNG
(1-{4-[6-(6,7,8,9-tetrahydro- 5H-benzo[7]annulen-7-...)
Show SMILES OC1CCN(C1)c1cc(ccn1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C33H33N5O2/c39-28-14-17-37(21-28)31-19-26(13-16-34-31)25-11-12-29-30(18-25)38(20-27-6-3-15-35-32(27)36-29)33(40)24-9-7-22-4-1-2-5-23(22)8-10-24/h1-6,11-13,15-16,18-19,24,28,39H,7-10,14,17,20-21H2,(H,35,36)
PDB

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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287908
PNG
(4-Methyl-5-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...)
Show SMILES CC1NC(=O)OC1c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C28H28N4O3/c1-17-25(35-28(34)30-17)21-12-13-23-24(15-21)32(16-22-7-4-14-29-26(22)31-23)27(33)20-10-8-18-5-2-3-6-19(18)9-11-20/h2-7,12-15,17,20,25H,8-11,16H2,1H3,(H,29,31)(H,30,34)
PDB

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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287909
PNG
((4R)-4-(1-Methylethyl)-3-[6-(6,7,8,9-tetrahydro-5H...)
Show SMILES CC(C)[C@@H]1COC(=O)N1c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C30H32N4O3/c1-19(2)27-18-37-30(36)34(27)24-13-14-25-26(16-24)33(17-23-8-5-15-31-28(23)32-25)29(35)22-11-9-20-6-3-4-7-21(20)10-12-22/h3-8,13-16,19,22,27H,9-12,17-18H2,1-2H3,(H,31,32)/t27-/m0/s1
PDB

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US Patent
n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287848
PNG
(8-(1,3-dihydro-2H- isoindol-2-ylcarbonyl)-6- (6,7,...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)C(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C33H30N4O2/c38-32(36-19-26-8-3-4-9-27(26)20-36)25-15-16-29-30(18-25)37(21-28-10-5-17-34-31(28)35-29)33(39)24-13-11-22-6-1-2-7-23(22)12-14-24/h1-10,15-18,24H,11-14,19-21H2,(H,34,35)
PDB

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n/an/a 3n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247614
PNG
(US10112931, Example 216 | US9434719, 216 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C20H19Cl2N5O3S/c1-10(15-8-23-18(31-15)12-3-5-13(21)6-4-12)24-19-25-16(22)7-17(26-19)27-14(11(2)28)9-30-20(27)29/h3-8,10-11,14,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,14+/m0/s1
PDB

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n/an/a 4n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247567
PNG
(US10112931, Example 133 | US9434719, 133 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(NC(C)c2cc(no2)-c2ccc(Cl)c(Cl)c2)ncc1F
Show InChI InChI=1S/C20H18Cl2FN5O4/c1-9(17-6-15(27-32-17)11-3-4-12(21)13(22)5-11)25-19-24-7-14(23)18(26-19)28-16(10(2)29)8-31-20(28)30/h3-7,9-10,16,29H,8H2,1-2H3,(H,24,25,26)/t9?,10-,16-/m1/s1
PDB

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n/an/a 4n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/m0/s1
PDB

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n/an/a 4n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/m0/s1
PDB

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n/an/a 4n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287847
PNG
(8-bromo-6-(6,7,8,9- tetrahydro-5H- benzo[7]annulen...)
Show SMILES Brc1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C24H22BrN3O/c25-20-11-12-21-22(14-20)28(15-19-6-3-13-26-23(19)27-21)24(29)18-9-7-16-4-1-2-5-17(16)8-10-18/h1-6,11-14,18H,7-10,15H2,(H,26,27)
PDB

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n/an/a 4n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287903
PNG
(4-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(nc12)C1CNC(=O)C1
Show InChI InChI=1S/C27H27N5O2/c33-24-14-21(15-29-24)22-11-12-23-26(31-22)32(16-20-6-3-13-28-25(20)30-23)27(34)19-9-7-17-4-1-2-5-18(17)8-10-19/h1-6,11-13,19,21H,7-10,14-16H2,(H,28,30)(H,29,33)
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n/an/a 4n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287907
PNG
(3-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOC1=O
Show InChI InChI=1S/C27H26N4O3/c32-26(20-9-7-18-4-1-2-5-19(18)8-10-20)31-17-21-6-3-13-28-25(21)29-23-12-11-22(16-24(23)31)30-14-15-34-27(30)33/h1-6,11-13,16,20H,7-10,14-15,17H2,(H,28,29)
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n/an/a 4n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM195601
PNG
(GSK321)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1
Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18+/m1/s1
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PubMed
n/an/a 4.60n/an/an/an/an/a25



Albert Einstein College of Medicine



Assay Description
RapidFire-MS/MS measurements of mutant IDH1 and IDH2 reactions were conducted at room temperature in 384-well Greiner polypropylene microtiter plates...


Nat Chem Biol 11: 878-86 (2015)


Article DOI: 10.1038/nchembio.1930
BindingDB Entry DOI: 10.7270/Q2RR1X2G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
IDH1 R132H


(Homo sapiens (Human))
BDBM247590
PNG
(US10112931, Example 179 | US9434719, 179 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(NC(C)c2nc(no2)-c2ccc(Cl)c(OC(F)(F)F)c2)ncc1F
Show InChI InChI=1S/C20H17ClF4N6O5/c1-8(17-28-15(30-36-17)10-3-4-11(21)14(5-10)35-20(23,24)25)27-18-26-6-12(22)16(29-18)31-13(9(2)32)7-34-19(31)33/h3-6,8-9,13,32H,7H2,1-2H3,(H,26,27,29)/t8?,9-,13-/m1/s1
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n/an/a 5n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287899
PNG
(2-[6-(6,7,8,9-Tetrahydro-5H-benzo[7]annulen-7-ylca...)
Show SMILES CC(C)(O)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C27H29N3O2/c1-27(2,32)22-13-14-23-24(16-22)30(17-21-8-5-15-28-25(21)29-23)26(31)20-11-9-18-6-3-4-7-19(18)10-12-20/h3-8,13-16,20,32H,9-12,17H2,1-2H3,(H,28,29)
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247601
PNG
(US10112931, Example 201 | US9434719, 201 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1
Show InChI InChI=1S/C22H20F4N6O3/c1-11(30-20-27-7-6-17(31-20)32-16(12(2)33)10-35-21(32)34)19-28-8-13(9-29-19)14-4-3-5-15(18(14)23)22(24,25)26/h3-9,11-12,16,33H,10H2,1-2H3,(H,27,30,31)/t11?,12-,16-/m1/s1
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n/an/a 5n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247873
PNG
(US10112931, Example 480 | US9434719, 480 | US96886...)
Show SMILES C[C@H](Nc1ncc(F)c(n1)N1[C@@H](CF)COC1=O)c1ncc(o1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H16ClF2N5O3/c1-10(17-23-8-15(30-17)11-2-4-12(20)5-3-11)25-18-24-7-14(22)16(26-18)27-13(6-21)9-29-19(27)28/h2-5,7-8,10,13H,6,9H2,1H3,(H,24,25,26)/t10-,13-/m0/s1
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n/an/a 5n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM295678
PNG
((R)-3-(2-(((S)-1-(1-(4-chloro-3-(trifluoromethoxy)...)
Show SMILES CC(O)[C@H]1COC(=O)N1c1nc(N[C@@H](C)C2CCN(CC2)c2ccc(Cl)c(OC(F)(F)F)c2)ncc1F
Show InChI InChI=1S/C23H26ClF4N5O4/c1-13(30-22-29-11-19(25)21(31-22)33-20(14(2)34)12-36-23(33)35)15-5-7-32(8-6-15)17-3-4-18(24)16(9-17)10-28-37(26)27/h3-4,9,11,13-15,20,34H,5-8,12H2,1-2H3,(H,29,30,31)/t13-,14?,20+/m0/s1
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n/an/a 5n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247525
PNG
(US10112931, Example 63 | US9434719, 63 | US9688672...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cn2)-c2ccnc(c2)C(C)(C)C)n1
Show InChI InChI=1S/C25H30N6O3/c1-15(19-7-6-18(13-28-19)17-8-10-26-21(12-17)25(3,4)5)29-23-27-11-9-22(30-23)31-20(16(2)32)14-34-24(31)33/h6-13,15-16,20,32H,14H2,1-5H3,(H,27,29,30)/t15-,16+,20+/m0/s1
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n/an/a 5n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287913
PNG
((8-((1 S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-...)
Show SMILES FC(F)(F)CN1[C@H]2COC[C@@H]1CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CCC1CO2
Show InChI InChI=1S/C28H32F3N5O3/c29-28(30,31)16-36-21-8-18(9-22(36)14-38-13-21)27(37)35-11-17-2-1-7-32-26(17)33-24-6-4-19(10-25(24)35)34-12-23-5-3-20(34)15-39-23/h1-2,4,6-7,10,18,20-23H,3,5,8-9,11-16H2,(H,32,33)/t18?,20?,21-,22+,23-/m0/s1
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116244
PNG
(US10035794, Example 20 | US8637508, 20)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2Cl)C#N)n1
Show InChI InChI=1S/C19H16ClF3N6O2/c1-17(9-31-18(2,16(25)29-17)19(21,22)23)12-4-3-5-13(27-12)28-15(30)14-11(20)6-10(7-24)8-26-14/h3-6,8H,9H2,1-2H3,(H2,25,29)(H,27,28,30)/t17-,18+/m0/s1
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US Patent
n/an/a 5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US10035794 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116250
PNG
(US10035794, Example 27 | US8637508, 27)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2N)C#N)ccc1F
Show InChI InChI=1S/C19H17F4N7O2/c1-17(8-32-18(2,16(26)30-17)19(21,22)23)14-10(20)3-4-12(28-14)29-15(31)13-11(25)5-9(6-24)7-27-13/h3-5,7H,8,25H2,1-2H3,(H2,26,30)(H,28,29,31)/t17-,18+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US10035794 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116261
PNG
(US10035794, Example 38 | US8637508, 38)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@@]1(COCC(N)=N1)C(F)F)C#N
Show InChI InChI=1S/C18H15F3N6O2/c1-9-4-10(5-22)6-24-14(9)16(28)26-13-3-2-11(19)15(25-13)18(17(20)21)8-29-7-12(23)27-18/h2-4,6,17H,7-8H2,1H3,(H2,23,27)(H,25,26,28)/t18-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US10035794 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287851
PNG
(8-morpholin-4-yl-6- (6,7,8,9-tetrahydro-5H- benzo[...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C28H30N4O2/c33-28(22-9-7-20-4-1-2-5-21(20)8-10-22)32-19-23-6-3-13-29-27(23)30-25-12-11-24(18-26(25)32)31-14-16-34-17-15-31/h1-6,11-13,18,22H,7-10,14-17,19H2,(H,29,30)
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287882
PNG
(8-(1-Methyl-1H-pyrazol-4-yl)-6-(6,7,8,9-tetrahydro...)
Show SMILES Cn1cc(cn1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C28H27N5O/c1-32-17-24(16-30-32)22-12-13-25-26(15-22)33(18-23-7-4-14-29-27(23)31-25)28(34)21-10-8-19-5-2-3-6-20(19)9-11-21/h2-7,12-17,21H,8-11,18H2,1H3,(H,29,31)
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287884
PNG
(8-(1-methyl-1H-pyrazol-5- yl)-6-(6,7,8,9-tetrahydr...)
Show SMILES Cn1nccc1-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C28H27N5O/c1-32-25(14-16-30-32)22-12-13-24-26(17-22)33(18-23-7-4-15-29-27(23)31-24)28(34)21-10-8-19-5-2-3-6-20(19)9-11-21/h2-7,12-17,21H,8-11,18H2,1H3,(H,29,31)
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287887
PNG
(8-(5-Ethoxypyridin-3-yl)-6-(6,7,8,9-tetrahydro-5H-...)
Show SMILES CCOc1cncc(c1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C31H30N4O2/c1-2-37-27-16-26(18-32-19-27)24-13-14-28-29(17-24)35(20-25-8-5-15-33-30(25)34-28)31(36)23-11-9-21-6-3-4-7-22(21)10-12-23/h3-8,13-19,23H,2,9-12,20H2,1H3,(H,33,34)
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287890
PNG
(N,N-dimethyl-4-[6-(6,7,8,9- tetrahydro-5H- benzo[7...)
Show SMILES CN(C)c1cc(ccn1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C31H31N5O/c1-35(2)29-19-25(15-17-32-29)24-13-14-27-28(18-24)36(20-26-8-5-16-33-30(26)34-27)31(37)23-11-9-21-6-3-4-7-22(21)10-12-23/h3-8,13-19,23H,9-12,20H2,1-2H3,(H,33,34)
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n/an/a 5n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247599
PNG
(US10112931, Example 197 | US9434719, 197 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1ccnc(NC(C)c2nc(C)c(s2)-c2ccnc(c2)C(C)(C)C(F)(F)F)n1
Show InChI InChI=1S/C24H27F3N6O3S/c1-12-19(15-6-8-28-17(10-15)23(4,5)24(25,26)27)37-20(30-12)13(2)31-21-29-9-7-18(32-21)33-16(14(3)34)11-36-22(33)35/h6-10,13-14,16,34H,11H2,1-5H3,(H,29,31,32)/t13?,14-,16-/m1/s1
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n/an/a 5n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247580
PNG
(US10112931, Example 159 | US9434719, 159 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(NC(C)c2nc(no2)-c2ccc(cc2)C(C)C)ncc1F
Show InChI InChI=1S/C22H25FN6O4/c1-11(2)14-5-7-15(8-6-14)18-26-20(33-28-18)12(3)25-21-24-9-16(23)19(27-21)29-17(13(4)30)10-32-22(29)31/h5-9,11-13,17,30H,10H2,1-4H3,(H,24,25,27)/t12?,13-,17-/m1/s1
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n/an/a 6n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247785
PNG
(US10112931, Example 388 | US9434719, 388 as TFA sa...)
Show SMILES C[C@H](F)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1
Show InChI InChI=1S/C20H20ClFN6O2/c1-12(22)17-10-30-20(29)28(17)18-7-8-23-19(26-18)25-13(2)16-9-27(11-24-16)15-5-3-14(21)4-6-15/h3-9,11-13,17H,10H2,1-2H3,(H,23,25,26)/t12-,13-,17+/m0/s1
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n/an/a 6n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a produc...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287885
PNG
(8-(2,4-dimethyl-1,3-thiazol- 5-yl)-6-(6,7,8,9-tetr...)
Show SMILES Cc1nc(C)c(s1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C29H28N4OS/c1-18-27(35-19(2)31-18)23-13-14-25-26(16-23)33(17-24-8-5-15-30-28(24)32-25)29(34)22-11-9-20-6-3-4-7-21(20)10-12-22/h3-8,13-16,22H,9-12,17H2,1-2H3,(H,30,32)
PDB

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UniChem
US Patent
n/an/a 6n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287891
PNG
(8-(6-methoxy-2- methylpyridin-3-yl)-6- (6,7,8,9-te...)
Show SMILES COc1ccc(c(C)n1)-c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1
Show InChI InChI=1S/C31H30N4O2/c1-20-26(14-16-29(33-20)37-2)24-13-15-27-28(18-24)35(19-25-8-5-17-32-30(25)34-27)31(36)23-11-9-21-6-3-4-7-22(21)10-12-23/h3-8,13-18,23H,9-12,19H2,1-2H3,(H,32,34)
PDB

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UniChem
US Patent
n/an/a 6n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM278561
PNG
( (2E)-3-(1-{[3-(2,6-Dichlorophenyl)-5-(propan-2-yl...)
Show SMILES CC(C)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H18Cl2N2O4/c1-13(2)23-21(22(27-32-23)20-16(25)6-4-7-17(20)26)24(31)28-12-11-15-14(9-10-19(29)30)5-3-8-18(15)28/h3-13H,1-2H3,(H,29,30)/b10-9+
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US Patent
n/an/a 6n/an/an/an/a7.525



Daiichi Sankyo Company, Limited; National Cancer Center

US Patent


Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov...


US Patent US10040791 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116233
PNG
(US10035794, Example 8 | US8637508, 8)
Show SMILES Cc1cc(cnc1C(=O)Nc1cccc(n1)[C@]1(C)CO[C@](C)(C(N)=N1)C(F)(F)F)C#N
Show InChI InChI=1S/C20H19F3N6O2/c1-11-7-12(8-24)9-26-15(11)16(30)28-14-6-4-5-13(27-14)18(2)10-31-19(3,17(25)29-18)20(21,22)23/h4-7,9H,10H2,1-3H3,(H2,25,29)(H,27,28,30)/t18-,19+/m0/s1
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US Patent
n/an/a 6n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US10035794 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM278614
PNG
((2E)-3-(1-{[3-(2,6- Dichlorophenyl)-5-(3- methoxyo...)
Show SMILES COC1(COC1)c1onc(c1C(=O)n1ccc2c(\C=C\C(O)=O)cccc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H18Cl2N2O6/c1-33-25(12-34-13-25)23-21(22(28-35-23)20-16(26)5-3-6-17(20)27)24(32)29-11-10-15-14(8-9-19(30)31)4-2-7-18(15)29/h2-11H,12-13H2,1H3,(H,30,31)/b9-8+
PDB

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US Patent
n/an/a 6n/an/an/an/a7.525



Daiichi Sankyo Company, Limited; National Cancer Center

US Patent


Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov...


US Patent US10040791 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM278633
PNG
(US10040791, Example 95)
Show SMILES OC(=O)\C=C\c1cccc2n(ccc12)C(=O)c1c(onc1-c1c(Cl)cc(Cl)cc1Cl)C1CN(C1)C(=O)C=C
Show InChI InChI=1S/C27H18Cl3N3O5/c1-2-21(34)32-12-15(13-32)26-24(25(31-38-26)23-18(29)10-16(28)11-19(23)30)27(37)33-9-8-17-14(6-7-22(35)36)4-3-5-20(17)33/h2-11,15H,1,12-13H2,(H,35,36)/b7-6+
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n/an/a 6n/an/an/an/a7.525



Daiichi Sankyo Company, Limited; National Cancer Center

US Patent


Assay Description
The IDH1R132H protein and the IDH1R132C protein were prepared as follows: the IDH1R132H or IDH1R132C gene was integrated into a pET24b(+) vector (Nov...


US Patent US10040791 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM287912
PNG
((8-((1R,4R)-2-Oxa-5-azabicyclo[2.2.2]octan-5-yl)-5...)
Show SMILES FC(F)(F)CN1[C@H]2COC[C@@H]1CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@H]2CCC1CO2
Show InChI InChI=1S/C28H32F3N5O3/c29-28(30,31)16-36-21-8-18(9-22(36)14-38-13-21)27(37)35-11-17-2-1-7-32-26(17)33-24-6-4-19(10-25(24)35)34-12-23-5-3-20(34)15-39-23/h1-2,4,6-7,10,18,20-23H,3,5,8-9,11-16H2,(H,32,33)/t18?,20?,21-,22+,23-/m1/s1
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n/an/a 6n/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...


US Patent US10086000 (2018)

More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM247567
PNG
(US10112931, Example 133 | US9434719, 133 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1nc(NC(C)c2cc(no2)-c2ccc(Cl)c(Cl)c2)ncc1F
Show InChI InChI=1S/C20H18Cl2FN5O4/c1-9(17-6-15(27-32-17)11-3-4-12(21)13(22)5-11)25-19-24-7-14(23)18(26-19)28-16(10(2)29)8-31-20(28)30/h3-7,9-10,16,29H,8H2,1-2H3,(H,24,25,26)/t9?,10-,16-/m1/s1
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n/an/a 7n/an/an/an/a7.525



NOVARTIS AG

US Patent


Assay Description
The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide ph...


US Patent US10112931 (2018)

More data for this
Ligand-Target Pair
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