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USPatent US10086000

Compile data set for download or QSAR
Found 131 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/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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 |r|
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
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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 |r,THB:4:5:12.13.11:9.8.7|
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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
PDB

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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
PDB

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US Patent
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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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 |r,THB:4:5:12.13.11:9.8.7|
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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [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)
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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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287901
PNG
(2-Morpholin-4-yl-11-(6,7,8,9-tetrahydro-5H-benzo[7...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(nc12)N1CCOCC1
Show InChI InChI=1S/C27H29N5O2/c33-27(21-9-7-19-4-1-2-5-20(19)8-10-21)32-18-22-6-3-13-28-25(22)29-23-11-12-24(30-26(23)32)31-14-16-34-17-15-31/h1-6,11-13,21H,7-10,14-18H2,(H,28,29)
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n/an/a 9n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287845
PNG
(6-(6,7,8,9-tetrahydro-5H- benzo[7]annulen-7- ylcar...)
Show SMILES O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C24H23N3O/c28-24(19-13-11-17-6-1-2-7-18(17)12-14-19)27-16-20-8-5-15-25-23(20)26-21-9-3-4-10-22(21)27/h1-10,15,19H,11-14,16H2,(H,25,26)
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n/an/a 9n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287849
PNG
(6-(6,7,8,9-tetrahydro-5H- benzo[7]annulen-7- ylcar...)
Show SMILES Oc1cccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c12
Show InChI InChI=1S/C24H23N3O2/c28-21-9-3-8-20-22(21)27(15-19-7-4-14-25-23(19)26-20)24(29)18-12-10-16-5-1-2-6-17(16)11-13-18/h1-9,14,18,28H,10-13,15H2,(H,25,26)
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n/an/a 12n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287859
PNG
(6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...)
Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2CC[C@H](C1)O2 |r|
Show InChI InChI=1S/C27H26N4O4/c32-27(25-16-33-23-5-1-2-6-24(23)35-25)31-13-17-4-3-11-28-26(17)29-21-10-7-18(12-22(21)31)30-14-19-8-9-20(15-30)34-19/h1-7,10-12,19-20,25H,8-9,13-16H2,(H,28,29)/t19-,20?,25+/m0/s1
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n/an/a 17n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287893
PNG
(2-Ethoxy-11-(6,7,8,9-tetrahydro-5H-benzo[7]annulen...)
Show SMILES CCOc1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2n1
Show InChI InChI=1S/C25H26N4O2/c1-2-31-22-14-13-21-24(28-22)29(16-20-8-5-15-26-23(20)27-21)25(30)19-11-9-17-6-3-4-7-18(17)10-12-19/h3-8,13-15,19H,2,9-12,16H2,1H3,(H,26,27)
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n/an/a 18n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287864
PNG
(6-{[(2R)-6-chloro-2,3- dihydro-1,4-benzodioxin- 2-...)
Show SMILES Clc1ccc2O[C@H](COc2c1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H23ClN4O4/c26-17-3-6-21-22(12-17)33-15-23(34-21)25(31)30-14-16-2-1-7-27-24(16)28-19-5-4-18(13-20(19)30)29-8-10-32-11-9-29/h1-7,12-13,23H,8-11,14-15H2,(H,27,28)/t23-/m1/s1
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n/an/a 18n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287865
PNG
(6-(octahydro-1,4- benzodioxin-2-ylcarbonyl)- 8-(8-...)
Show SMILES O=C(C1COC2CCCCC2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC(C1)O2
Show InChI InChI=1S/C27H32N4O4/c32-27(25-16-33-23-5-1-2-6-24(23)35-25)31-13-17-4-3-11-28-26(17)29-21-10-7-18(12-22(21)31)30-14-19-8-9-20(15-30)34-19/h3-4,7,10-12,19-20,23-25H,1-2,5-6,8-9,13-16H2,(H,28,29)
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n/an/a 20n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287900
PNG
(N,N-Dimethyl-11-(6,7,8,9-tetrahydro-5H-benzo[7]ann...)
Show SMILES CN(C)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2n1
Show InChI InChI=1S/C25H27N5O/c1-29(2)22-14-13-21-24(28-22)30(16-20-8-5-15-26-23(20)27-21)25(31)19-11-9-17-6-3-4-7-18(17)10-12-19/h3-8,13-15,19H,9-12,16H2,1-2H3,(H,26,27)
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n/an/a 22n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287902
PNG
((4R)-4-(1-Methylethyl)-3-{6-[(3S,5S,7S)-tricyclo[3...)
Show SMILES CC(C)[C@@H]1COC(=O)N1c1ccc2Nc3ncccc3CN(C(=O)[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c2c1 |r,TLB:32:24:29.30.31:27,THB:25:26:29:33.24.32,25:24:29:26.31.27,22:24:29.30.31:27|
Show InChI InChI=1S/C29H34N4O3/c1-17(2)25-16-36-28(35)33(25)22-5-6-23-24(11-22)32(15-21-4-3-7-30-26(21)31-23)27(34)29-12-18-8-19(13-29)10-20(9-18)14-29/h3-7,11,17-20,25H,8-10,12-16H2,1-2H3,(H,30,31)/t18-,19+,20-,25-,29-/m0/s1
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n/an/a 22n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287888
PNG
((R)-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(8-(tetra...)
Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)C1CCOCC1 |r|
Show InChI InChI=1S/C26H25N3O4/c30-26(24-16-32-22-5-1-2-6-23(22)33-24)29-15-19-4-3-11-27-25(19)28-20-8-7-18(14-21(20)29)17-9-12-31-13-10-17/h1-8,11,14,17,24H,9-10,12-13,15-16H2,(H,27,28)/t24-/m1/s1
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n/an/a 36n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287866
PNG
(6-{[(1S,3aR,4R,6aR)-4- methoxyoctahydropentalen- 1...)
Show SMILES CO[C@@H]1CC[C@@H]2[C@H]1CC[C@@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CC2CCC(C1)O2 |r|
Show InChI InChI=1S/C28H34N4O3/c1-34-26-11-9-21-22(26)7-8-23(21)28(33)32-14-17-3-2-12-29-27(17)30-24-10-4-18(13-25(24)32)31-15-19-5-6-20(16-31)35-19/h2-4,10,12-13,19-23,26H,5-9,11,14-16H2,1H3,(H,29,30)/t19?,20?,21-,22-,23+,26-/m1/s1
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n/an/a 48n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287867
PNG
(6-{[(1S,3aR,4R,6aR)-4- ethoxyoctahydropentalen- 1-...)
Show SMILES CCO[C@@H]1CC[C@@H]2[C@H]1CC[C@@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,THB:25:28:33.34:31|
Show InChI InChI=1S/C28H34N4O3/c1-2-34-26-10-8-21-22(26)6-7-23(21)28(33)32-14-17-4-3-11-29-27(17)30-24-9-5-18(13-25(24)32)31-15-20-12-19(31)16-35-20/h3-5,9,11,13,19-23,26H,2,6-8,10,12,14-16H2,1H3,(H,29,30)/t19-,20-,21+,22+,23-,26+/m0/s1
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n/an/a 56n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287860
PNG
(6-{[(1R,3aS,4S,6aS)-4- ethoxyoctahydropentalen- 1-...)
Show SMILES CCO[C@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C27H34N4O3/c1-2-34-25-10-8-20-21(25)6-7-22(20)27(32)31-17-18-4-3-11-28-26(18)29-23-9-5-19(16-24(23)31)30-12-14-33-15-13-30/h3-5,9,11,16,20-22,25H,2,6-8,10,12-15,17H2,1H3,(H,28,29)/t20-,21-,22+,25-/m0/s1
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n/an/a 60n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287868
PNG
(6-{[(1R,3aS,4R,6aS)-4- ethoxyoctahydropentalen- 1-...)
Show SMILES CCO[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,THB:25:28:33.34:31|
Show InChI InChI=1S/C28H34N4O3/c1-2-34-26-10-8-21-22(26)6-7-23(21)28(33)32-14-17-4-3-11-29-27(17)30-24-9-5-18(13-25(24)32)31-15-20-12-19(31)16-35-20/h3-5,9,11,13,19-23,26H,2,6-8,10,12,14-16H2,1H3,(H,29,30)/t19-,20-,21-,22-,23+,26+/m0/s1
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n/an/a 64n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287862
PNG
(6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...)
Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r|
Show InChI InChI=1S/C26H24N4O4/c31-26(24-15-33-22-5-1-2-6-23(22)34-24)30-12-16-4-3-9-27-25(16)28-20-8-7-17(11-21(20)30)29-13-19-10-18(29)14-32-19/h1-9,11,18-19,24H,10,12-15H2,(H,27,28)/t18-,19-,24+/m0/s1
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n/an/a 64n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287858
PNG
(6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...)
Show SMILES FC1CCN(CC1)c1ccc2Nc3ncccc3CN(C(=O)[C@H]3COc4ccccc4O3)c2c1 |r|
Show InChI InChI=1S/C26H25FN4O3/c27-18-9-12-30(13-10-18)19-7-8-20-21(14-19)31(15-17-4-3-11-28-25(17)29-20)26(32)24-16-33-22-5-1-2-6-23(22)34-24/h1-8,11,14,18,24H,9-10,12-13,15-16H2,(H,28,29)/t24-/m1/s1
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n/an/a 69n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287853
PNG
(6-[(3- methyloctahydropentalen- 1-yl)carbonyl]-8- ...)
Show SMILES CC1CC(C2CCCC12)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C26H32N4O2/c1-17-14-22(21-6-2-5-20(17)21)26(31)30-16-18-4-3-9-27-25(18)28-23-8-7-19(15-24(23)30)29-10-12-32-13-11-29/h3-4,7-9,15,17,20-22H,2,5-6,10-14,16H2,1H3,(H,27,28)
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n/an/a 77n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287857
PNG
(8-morpholin-4-yl-6- [(1S,3aS,6aS)- octahydropental...)
Show SMILES O=C([C@H]1CC[C@@H]2CCC[C@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21-/m0/s1
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n/an/a 79n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287854
PNG
(8-morpholin-4-yl-6- [(1S,3aR,6aR)- octahydropental...)
Show SMILES O=C([C@H]1CC[C@H]2CCC[C@@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21+/m1/s1
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n/an/a 85n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287824
PNG
(6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...)
Show SMILES O=C([C@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H24N4O4/c30-25(23-16-32-21-5-1-2-6-22(21)33-23)29-15-17-4-3-9-26-24(17)27-19-8-7-18(14-20(19)29)28-10-12-31-13-11-28/h1-9,14,23H,10-13,15-16H2,(H,26,27)/t23-/m1/s1
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n/an/a 87n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287878
PNG
(8-Morpholin-4-yl-6-(1,2,3,4-tetrahydronaphthalen-2...)
Show SMILES O=C(C1CCc2ccccc2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C27H28N4O2/c32-27(21-8-7-19-4-1-2-5-20(19)16-21)31-18-22-6-3-11-28-26(22)29-24-10-9-23(17-25(24)31)30-12-14-33-15-13-30/h1-6,9-11,17,21H,7-8,12-16,18H2,(H,28,29)
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n/an/a 91n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287823
PNG
(6-(3,4-dihydro-2H- chromen-2-ylcarbonyl)-8- morpho...)
Show SMILES O=C(C1CCc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C26H26N4O3/c31-26(24-10-7-18-4-1-2-6-23(18)33-24)30-17-19-5-3-11-27-25(19)28-21-9-8-20(16-22(21)30)29-12-14-32-15-13-29/h1-6,8-9,11,16,24H,7,10,12-15,17H2,(H,27,28)
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n/an/a 95n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287814
PNG
(6-[(3,5- difluorotricyclo[3.3.1.1~3,7~] dec-1-yl)c...)
Show SMILES FC12CC3CC(F)(C1)CC(C3)(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |THB:2:3:8:7.11.1,10:3:7:8.11.9|
Show InChI InChI=1S/C27H30F2N4O2/c28-26-12-18-11-25(15-26,16-27(29,13-18)17-26)24(34)33-14-19-2-1-5-30-23(19)31-21-4-3-20(10-22(21)33)32-6-8-35-9-7-32/h1-5,10,18H,6-9,11-17H2,(H,30,31)
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n/an/a 97n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287802
PNG
(8-morpholin-4-yl-6- [(3aR,6aR)- octahydropentalen-...)
Show SMILES O=C(C1CC[C@H]2CCC[C@@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21?/m1/s1
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n/an/a 99n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287914
PNG
(Cis[8-(morpholin-4-yl)-5,11-dihydro-6H-pyrido[2,3-...)
Show SMILES FC(F)(F)CN1C[C@@H]2C[C@H](C1)[C@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H28F3N5O2/c26-25(27,28)15-31-12-17-10-18(13-31)22(17)24(34)33-14-16-2-1-5-29-23(16)30-20-4-3-19(11-21(20)33)32-6-8-35-9-7-32/h1-5,11,17-18,22H,6-10,12-15H2,(H,29,30)/t17-,18+,22-
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n/an/a 114n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287879
PNG
(6-[(8-methoxy-1,2,3,4- tetrahydronaphthalen-2- yl)...)
Show SMILES COc1cccc2CCC(Cc12)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C28H30N4O3/c1-34-26-6-2-4-19-7-8-20(16-23(19)26)28(33)32-18-21-5-3-11-29-27(21)30-24-10-9-22(17-25(24)32)31-12-14-35-15-13-31/h2-6,9-11,17,20H,7-8,12-16,18H2,1H3,(H,29,30)
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n/an/a 117n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287910
PNG
((R)-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(8-(3,3,3...)
Show SMILES FC(F)(F)CCc1ccc2Nc3ncccc3CN(C(=O)[C@H]3COc4ccccc4O3)c2c1 |r|
Show InChI InChI=1S/C24H20F3N3O3/c25-24(26,27)10-9-15-7-8-17-18(12-15)30(13-16-4-3-11-28-22(16)29-17)23(31)21-14-32-19-5-1-2-6-20(19)33-21/h1-8,11-12,21H,9-10,13-14H2,(H,28,29)/t21-/m1/s1
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n/an/a 120n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287820
PNG
(8-morpholin-4-yl-6- [(4aR,6S,8aS)-octahydro- 2H-ch...)
Show SMILES O=C([C@H]1CC[C@@H]2OCCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19+,24+/m1/s1
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n/an/a 123n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287880
PNG
(6-(3,4-dihydro-2H- chromen-3-ylcarbonyl)-8- morpho...)
Show SMILES O=C(C1COc2ccccc2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C26H26N4O3/c31-26(20-14-18-4-1-2-6-24(18)33-17-20)30-16-19-5-3-9-27-25(19)28-22-8-7-21(15-23(22)30)29-10-12-32-13-11-29/h1-9,15,20H,10-14,16-17H2,(H,27,28)
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n/an/a 141n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287801
PNG
(6-{[(1R,3r,5S)-6,6- difluorobicyclo[3.1.0]hex- 3-y...)
Show SMILES FC1(F)[C@H]2C[C@H](C[C@@H]12)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C23H24F2N4O2/c24-23(25)17-10-15(11-18(17)23)22(30)29-13-14-2-1-5-26-21(14)27-19-4-3-16(12-20(19)29)28-6-8-31-9-7-28/h1-5,12,15,17-18H,6-11,13H2,(H,26,27)/t15-,17+,18-
PDB

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n/an/a 148n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287793
PNG
(6-(2,3-dihydro-1H-inden- 2-ylcarbonyl)-6,11- dihyd...)
Show SMILES O=C(C1Cc2ccccc2C1)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C22H19N3O/c26-22(18-12-15-6-1-2-7-16(15)13-18)25-14-17-8-5-11-23-21(17)24-19-9-3-4-10-20(19)25/h1-11,18H,12-14H2,(H,23,24)
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n/an/a 155n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287892
PNG
(6-[(2R)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...)
Show SMILES Cn1ccc(n1)-c1ccc2Nc3ncccc3CN(C(=O)[C@H]3COc4ccccc4O3)c2c1 |r|
Show InChI InChI=1S/C25H21N5O3/c1-29-12-10-18(28-29)16-8-9-19-20(13-16)30(14-17-5-4-11-26-24(17)27-19)25(31)23-15-32-21-6-2-3-7-22(21)33-23/h2-13,23H,14-15H2,1H3,(H,26,27)/t23-/m1/s1
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n/an/a 160n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287911
PNG
((R)-(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(8-(trifl...)
Show SMILES FC(F)(F)c1ccc2Nc3ncccc3CN(C(=O)[C@H]3COc4ccccc4O3)c2c1 |r|
Show InChI InChI=1S/C22H16F3N3O3/c23-22(24,25)14-7-8-15-16(10-14)28(11-13-4-3-9-26-20(13)27-15)21(29)19-12-30-17-5-1-2-6-18(17)31-19/h1-10,19H,11-12H2,(H,26,27)/t19-/m1/s1
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n/an/a 170n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287822
PNG
(6-(2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl)- 8-m...)
Show SMILES O=C(C1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C25H24N4O4/c30-25(23-16-32-21-5-1-2-6-22(21)33-23)29-15-17-4-3-9-26-24(17)27-19-8-7-18(14-20(19)29)28-10-12-31-13-11-28/h1-9,14,23H,10-13,15-16H2,(H,26,27)
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n/an/a 171n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287863
PNG
(6-[(6-tert-butyl-2,3- dihydro-1,4-benzodioxin- 2-y...)
Show SMILES CC(C)(C)c1ccc2OC(COc2c1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C29H32N4O4/c1-29(2,3)20-6-9-24-25(15-20)36-18-26(37-24)28(34)33-17-19-5-4-10-30-27(19)31-22-8-7-21(16-23(22)33)32-11-13-35-14-12-32/h4-10,15-16,26H,11-14,17-18H2,1-3H3,(H,30,31)
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n/an/a 176n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287792
PNG
(8-morpholin-4-yl-6- (spiro[3.3]hept-2- ylcarbonyl)...)
Show SMILES O=C(C1CC2(CCC2)C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C24H28N4O2/c29-23(18-14-24(15-18)6-2-7-24)28-16-17-3-1-8-25-22(17)26-20-5-4-19(13-21(20)28)27-9-11-30-12-10-27/h1,3-5,8,13,18H,2,6-7,9-12,14-16H2,(H,25,26)
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n/an/a 212n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287800
PNG
(6-[(6,6- difluorobicyclo[3.1.0]hex- 3-yl)carbonyl]...)
Show SMILES FC1(F)C2CC(CC12)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C23H24F2N4O2/c24-23(25)17-10-15(11-18(17)23)22(30)29-13-14-2-1-5-26-21(14)27-19-4-3-16(12-20(19)29)28-6-8-31-9-7-28/h1-5,12,15,17-18H,6-11,13H2,(H,26,27)
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n/an/a 218n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287813
PNG
(6-[(3- fluorotricyclo[3.3.1.1~3,7~] dec-1-yl)carbo...)
Show SMILES FC12CC3CC(C1)CC(C3)(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |TLB:4:5:9.3.2:10,THB:6:5:9:2.1.10|
Show InChI InChI=1S/C27H31FN4O2/c28-27-14-18-10-19(15-27)13-26(12-18,17-27)25(33)32-16-20-2-1-5-29-24(20)30-22-4-3-21(11-23(22)32)31-6-8-34-9-7-31/h1-5,11,18-19H,6-10,12-17H2,(H,29,30)
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n/an/a 225n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287784
PNG
(6-{[(3s,8s)-3-methoxybicyclo[3.2.1]oct-8-yl]carbon...)
Show SMILES CO[C@H]1C2CCC1C[C@@H](C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r,wU:8.11,2.1,THB:10:8:2:4.5,(1.82,13.81,;2.59,12.47,;1.82,11.14,;1.81,9.61,;.2,9.61,;-.61,10.83,;.72,10.06,;1.47,8.72,;1.46,7.19,;2.56,8.26,;.69,5.85,;-.85,5.85,;1.46,4.52,;3,4.52,;3.96,3.32,;5.43,3.77,;6.56,2.72,;6.22,1.22,;4.75,.77,;3.62,1.81,;2.23,1.15,;.84,1.81,;-.29,.77,;-1.76,1.22,;-2.1,2.72,;-.97,3.77,;.5,3.32,;-3.59,3.12,;-3.99,4.61,;-5.47,5.01,;-6.56,3.92,;-6.16,2.43,;-4.68,2.03,)|
Show InChI InChI=1S/C26H32N4O3/c1-32-24-17-4-5-18(24)14-20(13-17)26(31)30-16-19-3-2-8-27-25(19)28-22-7-6-21(15-23(22)30)29-9-11-33-12-10-29/h2-3,6-8,15,17-18,20,24H,4-5,9-14,16H2,1H3,(H,27,28)/t17?,18?,20-,24+
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n/an/a 226n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287834
PNG
(8-morpholin-4-yl-6- [(4aS,6S,8aR)-octahydro- 2H-ch...)
Show SMILES O=C([C@H]1CC[C@H]2OCCC[C@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19-,24+/m0/s1
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n/an/a 257n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287861
PNG
(6-{[(1R,3aS,4R,6aS)-4- ethoxyoctahydropentalen- 1-...)
Show SMILES CCO[C@@H]1CC[C@H]2[C@@H]1CC[C@H]2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C27H34N4O3/c1-2-34-25-10-8-20-21(25)6-7-22(20)27(32)31-17-18-4-3-11-28-26(18)29-23-9-5-19(16-24(23)31)30-12-14-33-15-13-30/h3-5,9,11,16,20-22,25H,2,6-8,10,12-15,17H2,1H3,(H,28,29)/t20-,21-,22+,25+/m0/s1
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n/an/a 309n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287839
PNG
(6-{[(2S,3aR,5S,7aR)-2- methyloctahydro-1- benzofur...)
Show SMILES C[C@H]1C[C@H]2C[C@H](CC[C@H]2O1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c1-17-13-20-14-18(4-7-24(20)33-17)26(31)30-16-19-3-2-8-27-25(19)28-22-6-5-21(15-23(22)30)29-9-11-32-12-10-29/h2-3,5-6,8,15,17-18,20,24H,4,7,9-14,16H2,1H3,(H,27,28)/t17-,18-,20-,24+/m0/s1
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n/an/a 351n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287820
PNG
(8-morpholin-4-yl-6- [(4aR,6S,8aS)-octahydro- 2H-ch...)
Show SMILES O=C([C@H]1CC[C@@H]2OCCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19+,24+/m1/s1
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n/an/a 393n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287855
PNG
(8-morpholin-4-yl-6- [(1R,3aS,6aS)- octahydropental...)
Show SMILES O=C([C@@H]1CC[C@@H]2CCC[C@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21+/m0/s1
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n/an/a 400n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287840
PNG
(6-{[(1r,4s)-4- methoxytricyclo[3.3.1.1~3,7~] dec-1...)
Show SMILES CO[C@H]1C2CC3CC1C[C@](C3)(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r,wU:9.14,wD:2.1,TLB:1:2:5.10.6:8,2:3:10:6.8.7,THB:4:3:5.10.6:8,4:5:11.3.2:8,2:7:11.3.4:10,(6.87,3.45,;6.1,2.12,;4.56,2.12,;3.47,3.21,;2.7,4.54,;1.16,4.54,;1.56,3.06,;3.33,1.88,;2.25,.79,;1.16,1.88,;.39,3.21,;2.7,1.88,;.39,.54,;-1.15,.54,;1.16,-.79,;2.7,-.79,;3.66,-1.99,;5.13,-1.54,;6.26,-2.59,;5.92,-4.09,;4.44,-4.54,;3.31,-3.5,;1.93,-4.16,;.54,-3.5,;-.59,-4.54,;-2.06,-4.09,;-2.4,-2.59,;-1.27,-1.54,;.2,-1.99,;-3.89,-2.19,;-4.29,-.7,;-5.78,-.3,;-6.87,-1.39,;-6.47,-2.88,;-4.98,-3.28,)|
Show InChI InChI=1S/C28H34N4O3/c1-34-25-20-11-18-12-21(25)16-28(14-18,15-20)27(33)32-17-19-3-2-6-29-26(19)30-23-5-4-22(13-24(23)32)31-7-9-35-10-8-31/h2-6,13,18,20-21,25H,7-12,14-17H2,1H3,(H,29,30)/t18?,20?,21?,25-,28-
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n/an/a 424n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287898
PNG
(US10086000, Example 115)
Show SMILES O=C([C@@H]1CCCc2cccnc2C1)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C23H22N4O/c28-23(17-7-3-6-16-8-4-12-24-20(16)14-17)27-15-18-9-5-13-25-22(18)26-19-10-1-2-11-21(19)27/h1-2,4-5,8-13,17H,3,6-7,14-15H2,(H,25,26)/t17-/m1/s1
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n/an/a 429n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287803
PNG
(6-(1,2,3,4- tetrahydronaphthalen-2- ylcarbonyl)-6,...)
Show SMILES O=C(C1CCc2ccccc2C1)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C23H21N3O/c27-23(18-12-11-16-6-1-2-7-17(16)14-18)26-15-19-8-5-13-24-22(19)25-20-9-3-4-10-21(20)26/h1-10,13,18H,11-12,14-15H2,(H,24,25)
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n/an/a 440n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287810
PNG
(6-[(4- pentylbicyclo[2.2.2]oct-1- yl)carbonyl]-6,1...)
Show SMILES CCCCC[C@@]12CC[C@@](CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C26H33N3O/c1-2-3-6-11-25-12-15-26(16-13-25,17-14-25)24(30)29-19-20-8-7-18-27-23(20)28-21-9-4-5-10-22(21)29/h4-5,7-10,18H,2-3,6,11-17,19H2,1H3,(H,27,28)/t25-,26-
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n/an/a 563n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287805
PNG
(6-[(2-methyl-1,2,3,4- tetrahydronaphthalen-2- yl)c...)
Show SMILES CC1(CCc2ccccc2C1)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C24H23N3O/c1-24(13-12-17-7-2-3-8-18(17)15-24)23(28)27-16-19-9-6-14-25-22(19)26-20-10-4-5-11-21(20)27/h2-11,14H,12-13,15-16H2,1H3,(H,25,26)
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n/an/a 611n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287821
PNG
(8-morpholin-4-yl-6- [(4aR,6R,8aS)-octahydro- 2H-ch...)
Show SMILES O=C([C@@H]1CC[C@@H]2OCCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19-,24+/m1/s1
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n/an/a 624n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287826
PNG
(8-morpholin-4-yl-6-[(7- propoxy-3,4-dihydro-2H- ch...)
Show SMILES CCCOc1ccc2CC(COc2c1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C29H32N4O4/c1-2-12-36-24-7-5-20-15-22(19-37-27(20)17-24)29(34)33-18-21-4-3-9-30-28(21)31-25-8-6-23(16-26(25)33)32-10-13-35-14-11-32/h3-9,16-17,22H,2,10-15,18-19H2,1H3,(H,30,31)
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n/an/a 626n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287825
PNG
(6-[(2S)-2,3-dihydro-1,4- benzodioxin-2-ylcarbonyl]...)
Show SMILES O=C([C@@H]1COc2ccccc2O1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H24N4O4/c30-25(23-16-32-21-5-1-2-6-22(21)33-23)29-15-17-4-3-9-26-24(17)27-19-8-7-18(14-20(19)29)28-10-12-31-13-11-28/h1-9,14,23H,10-13,15-16H2,(H,26,27)/t23-/m0/s1
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n/an/a 626n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287796
PNG
(6-[(3aS,6aS)- octahydropentalen-1- ylcarbonyl]-6,1...)
Show SMILES O=C(C1CC[C@@H]2CCC[C@H]12)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C21H23N3O/c25-21(17-11-10-14-5-3-7-16(14)17)24-13-15-6-4-12-22-20(15)23-18-8-1-2-9-19(18)24/h1-2,4,6,8-9,12,14,16-17H,3,5,7,10-11,13H2,(H,22,23)/t14-,16-,17?/m0/s1
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n/an/a 630n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287877
PNG
(4-(5,11-dihydro-6H- pyrido[2,3-b] [1,5]benzodiaze...)
Show SMILES CC(C)N(C)C(=O)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C26H32N4O2/c1-18(2)29(3)23(31)25-10-13-26(14-11-25,15-12-25)24(32)30-17-19-7-6-16-27-22(19)28-20-8-4-5-9-21(20)30/h4-9,16,18H,10-15,17H2,1-3H3,(H,27,28)
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n/an/a 635n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287821
PNG
(8-morpholin-4-yl-6- [(4aR,6R,8aS)-octahydro- 2H-ch...)
Show SMILES O=C([C@@H]1CC[C@@H]2OCCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19-,24+/m1/s1
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n/an/a 667n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287856
PNG
(8-morpholin-4-yl-6- [(1R,3aR,6aR)- octahydropental...)
Show SMILES O=C([C@@H]1CC[C@H]2CCC[C@@H]12)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O2/c30-25(21-8-6-17-3-1-5-20(17)21)29-16-18-4-2-10-26-24(18)27-22-9-7-19(15-23(22)29)28-11-13-31-14-12-28/h2,4,7,9-10,15,17,20-21H,1,3,5-6,8,11-14,16H2,(H,26,27)/t17-,20-,21-/m1/s1
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n/an/a 700n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287808
PNG
(4-(5,11-dihydro-6H- pyrido[2,3-b] [1,5]benzodiaze...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CCC(CC1)(C=C2)C#N |c:27,(-2.92,.96,;-1.44,.56,;-1.04,-.93,;.46,-1.27,;1.13,-2.66,;2.67,-2.54,;3.53,-3.81,;2.87,-5.2,;1.33,-5.32,;.46,-4.04,;-1.04,-4.39,;-2.24,-3.43,;-3.58,-4.2,;-4.91,-3.43,;-4.91,-1.89,;-3.58,-1.12,;-2.24,-1.89,;-.35,1.65,;.05,3.14,;2.23,5.32,;1.83,3.83,;2.23,2.34,;1.14,1.25,;.34,4.23,;-.75,3.14,;3.37,3.83,;4.91,3.83,)|
Show InChI InChI=1S/C22H20N4O/c23-15-21-7-10-22(11-8-21,12-9-21)20(27)26-14-16-4-3-13-24-19(16)25-17-5-1-2-6-18(17)26/h1-7,10,13H,8-9,11-12,14H2,(H,24,25)
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n/an/a 860n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287807
PNG
(6-[(3s,5s,7s)- tricyclo[3.3.1.1~3,7~]dec- 1-ylcarb...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |r,TLB:20:21:18.19.24:25|
Show InChI InChI=1S/C23H25N3O/c27-22(23-11-15-8-16(12-23)10-17(9-15)13-23)26-14-18-4-3-7-24-21(18)25-19-5-1-2-6-20(19)26/h1-7,15-17H,8-14H2,(H,24,25)/t15-,16+,17-,23-
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n/an/a 864n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287897
PNG
(US10086000, Example 114)
Show SMILES O=C([C@H]1CCCc2cccnc2C1)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C23H22N4O/c28-23(17-7-3-6-16-8-4-12-24-20(16)14-17)27-15-18-9-5-13-25-22(18)26-19-10-1-2-11-21(19)27/h1-2,4-5,8-13,17H,3,6-7,14-15H2,(H,25,26)/t17-/m0/s1
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n/an/a 894n/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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287871
PNG
(6-{[6-(1- methylethoxy)spiro[3.3] hept-2-yl]carbon...)
Show SMILES CC(C)OC1CC2(C1)CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |(6.64,6.43,;5.87,5.1,;6.64,3.76,;4.33,5.1,;3.56,3.76,;3.96,2.28,;2.47,1.88,;2.07,3.36,;2.87,.39,;1.38,-.01,;.98,1.48,;.61,-1.34,;-.93,-1.34,;1.38,-2.68,;2.92,-2.68,;3.88,-3.88,;5.35,-3.43,;6.48,-4.47,;6.14,-5.98,;4.67,-6.43,;3.54,-5.38,;2.15,-6.05,;.77,-5.38,;-.36,-6.43,;-1.84,-5.98,;-2.18,-4.47,;-1.05,-3.43,;.42,-3.88,;-3.67,-4.08,;-4.06,-2.59,;-5.55,-2.19,;-6.64,-3.28,;-6.24,-4.77,;-4.75,-5.16,)|
Show InChI InChI=1S/C27H34N4O3/c1-18(2)34-22-15-27(16-22)13-20(14-27)26(32)31-17-19-4-3-7-28-25(19)29-23-6-5-21(12-24(23)31)30-8-10-33-11-9-30/h3-7,12,18,20,22H,8-11,13-17H2,1-2H3,(H,28,29)
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n/an/a 1.04E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287811
PNG
(6-(bicyclo[3.1.1]hept-1- ylcarbonyl)-6,11-dihydro-...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CC(C1)CCC2 |(3.08,.54,;1.54,.54,;.77,-.79,;-.77,-.79,;-1.73,-1.99,;-3.2,-1.54,;-4.33,-2.59,;-3.99,-4.09,;-2.52,-4.54,;-1.39,-3.5,;,-4.16,;1.39,-3.5,;2.52,-4.54,;3.99,-4.09,;4.33,-2.59,;3.2,-1.54,;1.73,-1.99,;.77,1.88,;-.77,1.88,;-1.54,3.21,;-1.85,.6,;-.77,4.54,;.77,4.54,;1.54,3.21,)|
Show InChI InChI=1S/C20H21N3O/c24-19(20-9-3-5-14(11-20)12-20)23-13-15-6-4-10-21-18(15)22-16-7-1-2-8-17(16)23/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,22)
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n/an/a 1.05E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287790
PNG
(6-(bicyclo[3.1.1]hept-1- ylcarbonyl)-6,11-dihydro-...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CC(C1)CCC2 |(3.08,.54,;1.54,.54,;.77,-.79,;-.77,-.79,;-1.73,-1.99,;-3.2,-1.54,;-4.33,-2.59,;-3.99,-4.09,;-2.52,-4.54,;-1.39,-3.5,;,-4.16,;1.39,-3.5,;2.52,-4.54,;3.99,-4.09,;4.33,-2.59,;3.2,-1.54,;1.73,-1.99,;.77,1.88,;-.77,1.88,;-1.54,3.21,;-1.87,.78,;-.77,4.54,;.77,4.54,;1.54,3.21,)|
Show InChI InChI=1S/C20H21N3O/c24-19(20-9-3-5-14(11-20)12-20)23-13-15-6-4-10-21-18(15)22-16-7-1-2-8-17(16)23/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,21,22)
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n/an/a 1.05E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287780
PNG
(6-{[(3r,8r)-3-Methoxybicyclo[3.2.1]oct-8-yl]carbon...)
Show SMILES CO[C@H]1C2CCC1C[C@H](C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r,wU:8.11,wD:2.1,THB:10:8:2:5.4,(1.82,13.81,;2.59,12.47,;1.82,11.14,;.72,10.06,;-.61,10.83,;.2,9.61,;1.81,9.61,;2.56,8.26,;1.46,7.19,;1.47,8.72,;.69,5.85,;-.85,5.85,;1.46,4.52,;3,4.52,;3.96,3.32,;5.43,3.77,;6.56,2.72,;6.22,1.22,;4.75,.77,;3.62,1.81,;2.23,1.15,;.84,1.81,;-.29,.77,;-1.76,1.22,;-2.1,2.72,;-.97,3.77,;.5,3.32,;-3.59,3.12,;-3.99,4.61,;-5.47,5.01,;-6.56,3.92,;-6.16,2.43,;-4.68,2.03,)|
Show InChI InChI=1S/C26H32N4O3/c1-32-24-17-4-5-18(24)14-20(13-17)26(31)30-16-19-3-2-8-27-25(19)28-22-7-6-21(15-23(22)30)29-9-11-33-12-10-29/h2-3,6-8,15,17-18,20,24H,4-5,9-14,16H2,1H3,(H,27,28)/t17?,18?,20-,24-
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n/an/a 1.05E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287806
PNG
(6-(bicyclo[2.2.2]oct-1- ylcarbonyl)-6,11-dihydro- ...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CCC(CC1)CC2
Show InChI InChI=1S/C21H23N3O/c25-20(21-10-7-15(8-11-21)9-12-21)24-14-16-4-3-13-22-19(16)23-17-5-1-2-6-18(17)24/h1-6,13,15H,7-12,14H2,(H,22,23)
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n/an/a 1.06E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287838
PNG
(6-{[(2R,3aS,5R,7aS)-2- methyloctahydro-1- benzofur...)
Show SMILES C[C@@H]1C[C@@H]2C[C@@H](CC[C@@H]2O1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c1-17-13-20-14-18(4-7-24(20)33-17)26(31)30-16-19-3-2-8-27-25(19)28-22-6-5-21(15-23(22)30)29-9-11-32-12-10-29/h2-3,5-6,8,15,17-18,20,24H,4,7,9-14,16H2,1H3,(H,27,28)/t17-,18-,20-,24+/m1/s1
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n/an/a 1.07E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287794
PNG
(6-(2,3-dihydro-1H-inden- 1-ylcarbonyl)-6,11- dihyd...)
Show SMILES O=C(C1CCc2ccccc12)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C22H19N3O/c26-22(18-12-11-15-6-1-2-8-17(15)18)25-14-16-7-5-13-23-21(16)24-19-9-3-4-10-20(19)25/h1-10,13,18H,11-12,14H2,(H,23,24)
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n/an/a 1.41E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287809
PNG
(1-[4-(5,11-dihydro-6H- pyrido[2,3-b] [1,5]benzodi...)
Show SMILES CC(=O)C12CCC(CC1)(C=C2)C(=O)N1Cc2cccnc2Nc2ccccc12 |c:10,(4.72,3.61,;3.24,4.01,;2.84,5.5,;2.15,2.92,;.66,3.32,;-.43,2.23,;-.03,.74,;.37,2.23,;1.75,4.41,;1.46,.35,;2.55,1.43,;-1.12,-.35,;-2.61,.05,;-.72,-1.83,;.82,-1.83,;1.91,-2.92,;3.39,-2.52,;4.48,-3.61,;4.09,-5.1,;2.6,-5.5,;1.51,-4.41,;-.72,-4.91,;-2.06,-4.14,;-3.39,-4.91,;-4.72,-4.14,;-4.72,-2.6,;-3.39,-1.83,;-2.06,-2.6,)|
Show InChI InChI=1S/C23H23N3O2/c1-16(27)22-8-11-23(12-9-22,13-10-22)21(28)26-15-17-5-4-14-24-20(17)25-18-6-2-3-7-19(18)26/h2-8,11,14H,9-10,12-13,15H2,1H3,(H,24,25)
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n/an/a 1.44E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287842
PNG
(6-[(5- methoxybicyclo[2.2.2]oct- 2-yl)carbonyl]-8-...)
Show SMILES COC1CC2CCC1CC2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C26H32N4O3/c1-32-24-14-17-4-5-18(24)13-21(17)26(31)30-16-19-3-2-8-27-25(19)28-22-7-6-20(15-23(22)30)29-9-11-33-12-10-29/h2-3,6-8,15,17-18,21,24H,4-5,9-14,16H2,1H3,(H,27,28)
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n/an/a 1.46E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287870
PNG
(6-[(6- ethoxyspiro[3.3]hept-2- yl)carbonyl]-8- mor...)
Show SMILES CCOC1CC2(C1)CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |(6.64,6.43,;5.87,5.1,;4.33,5.1,;3.56,3.76,;3.96,2.28,;2.47,1.88,;2.07,3.36,;2.87,.39,;1.38,-.01,;.98,1.48,;.61,-1.34,;-.93,-1.34,;1.38,-2.68,;2.92,-2.68,;3.88,-3.88,;5.35,-3.43,;6.48,-4.47,;6.14,-5.98,;4.67,-6.43,;3.54,-5.38,;2.15,-6.05,;.77,-5.38,;-.36,-6.43,;-1.84,-5.98,;-2.18,-4.47,;-1.05,-3.43,;.42,-3.88,;-3.67,-4.08,;-4.06,-2.59,;-5.55,-2.19,;-6.64,-3.28,;-6.24,-4.77,;-4.75,-5.16,)|
Show InChI InChI=1S/C26H32N4O3/c1-2-33-21-15-26(16-21)13-19(14-26)25(31)30-17-18-4-3-7-27-24(18)28-22-6-5-20(12-23(22)30)29-8-10-32-11-9-29/h3-7,12,19,21H,2,8-11,13-17H2,1H3,(H,27,28)
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n/an/a 1.50E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287816
PNG
(8-morpholin-4-yl-6- [(3aS,5R,7aS)-octahydro- 1-ben...)
Show SMILES O=C([C@H]1CC[C@@H]2OCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O3/c30-25(18-3-6-23-17(14-18)7-11-32-23)29-16-19-2-1-8-26-24(19)27-21-5-4-20(15-22(21)29)28-9-12-31-13-10-28/h1-2,4-5,8,15,17-18,23H,3,6-7,9-14,16H2,(H,26,27)/t17-,18+,23+/m1/s1
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n/an/a 1.52E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287828
PNG
(8-morpholin-4-yl-6- [(4aS,6R,8aR)-octahydro- 2H-ch...)
Show SMILES O=C([C@@H]1CC[C@H]2OCCC[C@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19+,24+/m0/s1
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n/an/a 1.58E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287836
PNG
(6-{[(2R,3aS,5R,7aS)-2- methyloctahydro-1- benzofur...)
Show SMILES C[C@@H]1C[C@@H]2C[C@H](CC[C@@H]2O1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c1-17-13-20-14-18(4-7-24(20)33-17)26(31)30-16-19-3-2-8-27-25(19)28-22-6-5-21(15-23(22)30)29-9-11-32-12-10-29/h2-3,5-6,8,15,17-18,20,24H,4,7,9-14,16H2,1H3,(H,27,28)/t17-,18+,20-,24+/m1/s1
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n/an/a 1.69E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287799
PNG
(6-(bicyclo[2.2.1]hept-1- ylcarbonyl)-8-morpholin- ...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1)C12CCC(CC1)C2
Show InChI InChI=1S/C24H28N4O2/c29-23(24-7-5-17(15-24)6-8-24)28-16-18-2-1-9-25-22(18)26-20-4-3-19(14-21(20)28)27-10-12-30-13-11-27/h1-4,9,14,17H,5-8,10-13,15-16H2,(H,25,26)
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n/an/a 1.75E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287799
PNG
(6-(bicyclo[2.2.1]hept-1- ylcarbonyl)-8-morpholin- ...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1)C12CCC(CC1)C2
Show InChI InChI=1S/C24H28N4O2/c29-23(24-7-5-17(15-24)6-8-24)28-16-18-2-1-9-25-22(18)26-20-4-3-19(14-21(20)28)27-10-12-30-13-11-27/h1-4,9,14,17H,5-8,10-13,15-16H2,(H,25,26)
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n/an/a 1.75E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287812
PNG
(6-[(8,8- difluorobicyclo[3.2.1]oct- 3-yl)carbonyl]...)
Show SMILES FC1(F)C2CCC1CC(C2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C21H21F2N3O/c22-21(23)15-7-8-16(21)11-14(10-15)20(27)26-12-13-4-3-9-24-19(13)25-17-5-1-2-6-18(17)26/h1-6,9,14-16H,7-8,10-12H2,(H,24,25)
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n/an/a 1.77E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287812
PNG
(6-[(8,8- difluorobicyclo[3.2.1]oct- 3-yl)carbonyl]...)
Show SMILES FC1(F)C2CCC1CC(C2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C21H21F2N3O/c22-21(23)15-7-8-16(21)11-14(10-15)20(27)26-12-13-4-3-9-24-19(13)25-17-5-1-2-6-18(17)26/h1-6,9,14-16H,7-8,10-12H2,(H,24,25)
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n/an/a 1.77E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287789
PNG
(6-[(3- phenylbicyclo[1.1.1]pent- 1-yl)carbonyl]-6,...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CC(C1)(C2)c1ccccc1
Show InChI InChI=1S/C24H21N3O/c28-22(24-14-23(15-24,16-24)18-8-2-1-3-9-18)27-13-17-7-6-12-25-21(17)26-19-10-4-5-11-20(19)27/h1-12H,13-16H2,(H,25,26)
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n/an/a 1.86E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287830
PNG
(8-morpholin-4-yl-6- [(4aR,6R,8aR)-octahydro- 2H-ch...)
Show SMILES O=C([C@@H]1CC[C@H]2OCCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19-,24-/m1/s1
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n/an/a 1.87E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287894
PNG
(6-({4-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]bi...)
Show SMILES FC(F)(F)c1noc(n1)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C24H22F3N5O2/c25-24(26,27)19-30-20(34-31-19)22-7-10-23(11-8-22,12-9-22)21(33)32-14-15-4-3-13-28-18(15)29-16-5-1-2-6-17(16)32/h1-6,13H,7-12,14H2,(H,28,29)
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n/an/a 1.87E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287852
PNG
(8-morpholin-4-yl-6- (spiro[2.5]oct-4- ylcarbonyl)-...)
Show SMILES O=C(C1CCCCC11CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C25H30N4O2/c30-24(20-5-1-2-8-25(20)9-10-25)29-17-18-4-3-11-26-23(18)27-21-7-6-19(16-22(21)29)28-12-14-31-15-13-28/h3-4,6-7,11,16,20H,1-2,5,8-10,12-15,17H2,(H,26,27)
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n/an/a 1.91E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287869
PNG
(6-[(6-Methoxyspiro[3.3]hept-2-yl)carbonyl]-8-morph...)
Show SMILES COC1CC2(C1)CC(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |(7.11,5.17,;5.62,5.57,;4.53,4.48,;4.53,2.94,;2.99,2.94,;2.99,4.48,;2.99,1.4,;1.45,1.4,;1.45,2.94,;.36,.31,;-1.12,.71,;.76,-1.18,;2.26,-1.52,;2.93,-2.91,;4.47,-2.79,;5.34,-4.07,;4.67,-5.45,;3.13,-5.57,;2.26,-4.3,;.76,-4.64,;-.44,-3.68,;-1.77,-4.45,;-3.11,-3.68,;-3.11,-2.14,;-1.77,-1.37,;-.44,-2.14,;-4.44,-1.37,;-4.44,.17,;-5.78,.94,;-7.11,.17,;-7.11,-1.37,;-5.78,-2.14,)|
Show InChI InChI=1S/C25H30N4O3/c1-31-20-14-25(15-20)12-18(13-25)24(30)29-16-17-3-2-6-26-23(17)27-21-5-4-19(11-22(21)29)28-7-9-32-10-8-28/h2-6,11,18,20H,7-10,12-16H2,1H3,(H,26,27)
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n/an/a 1.92E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287804
PNG
(US10086000, Example 22 | US10508108, Example 22 | ...)
Show SMILES COC(=O)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C23H25N3O3/c1-29-21(28)23-11-8-22(9-12-23,10-13-23)20(27)26-15-16-5-4-14-24-19(16)25-17-6-2-3-7-18(17)26/h2-7,14H,8-13,15H2,1H3,(H,24,25)
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n/an/a 2.17E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287818
PNG
(8-morpholin-4-yl-6- [(3aS,5R,7aS)-octahydro- 1-ben...)
Show SMILES O=C([C@@H]1CC[C@@H]2OCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O3/c30-25(18-3-6-23-17(14-18)7-11-32-23)29-16-19-2-1-8-26-24(19)27-21-5-4-20(15-22(21)29)28-9-12-31-13-10-28/h1-2,4-5,8,15,17-18,23H,3,6-7,9-14,16H2,(H,26,27)/t17-,18-,23+/m1/s1
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n/an/a 2.31E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287819
PNG
(8-morpholin-4-yl-6- [(3aR,5S,7aR)-octahydro- 1-ben...)
Show SMILES O=C([C@H]1CC[C@H]2OCC[C@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O3/c30-25(18-3-6-23-17(14-18)7-11-32-23)29-16-19-2-1-8-26-24(19)27-21-5-4-20(15-22(21)29)28-9-12-31-13-10-28/h1-2,4-5,8,15,17-18,23H,3,6-7,9-14,16H2,(H,26,27)/t17-,18-,23+/m0/s1
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n/an/a 2.37E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287832
PNG
(8-morpholin-4-yl-6- [(4aR,6S,8aR)-octahydro- 2H-ch...)
Show SMILES O=C([C@H]1CC[C@H]2OCCC[C@@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19+,24-/m1/s1
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n/an/a 2.48E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287831
PNG
(8-morpholin-4-yl-6- [(4aS,6R,8aS)-octahydro- 2H-ch...)
Show SMILES O=C([C@@H]1CC[C@@H]2OCCC[C@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19+,24-/m0/s1
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n/an/a 2.48E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287881
PNG
(3-[(8-morpholin-4-yl-5,11- dihydro-6H-pyrido[2,3- ...)
Show SMILES O=C(C1Cc2ccccc2NC1=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C26H25N5O3/c32-25-20(14-17-4-1-2-6-21(17)29-25)26(33)31-16-18-5-3-9-27-24(18)28-22-8-7-19(15-23(22)31)30-10-12-34-13-11-30/h1-9,15,20H,10-14,16H2,(H,27,28)(H,29,32)
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n/an/a 3.61E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287873
PNG
(6-({4-[(3-fluoro-3- methylazetidin-1- yl)carbonyl]...)
Show SMILES CC1(F)CN(C1)C(=O)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C26H29FN4O2/c1-24(27)16-30(17-24)22(32)25-8-11-26(12-9-25,13-10-25)23(33)31-15-18-5-4-14-28-21(18)29-19-6-2-3-7-20(19)31/h2-7,14H,8-13,15-17H2,1H3,(H,28,29)
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n/an/a 3.85E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287842
PNG
(6-[(5- methoxybicyclo[2.2.2]oct- 2-yl)carbonyl]-8-...)
Show SMILES COC1CC2CCC1CC2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C26H32N4O3/c1-32-24-14-17-4-5-18(24)13-21(17)26(31)30-16-19-3-2-8-27-25(19)28-22-7-6-20(15-23(22)30)29-9-11-33-12-10-29/h2-3,6-8,15,17-18,21,24H,4-5,9-14,16H2,1H3,(H,27,28)
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n/an/a 4.06E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287872
PNG
(6-({4-[(3-Methylazetidin-1-yl)carbonyl]bicyclo[2.2...)
Show SMILES CC1CN(C1)C(=O)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C26H30N4O2/c1-18-15-29(16-18)23(31)25-8-11-26(12-9-25,13-10-25)24(32)30-17-19-5-4-14-27-22(19)28-20-6-2-3-7-21(20)30/h2-7,14,18H,8-13,15-17H2,1H3,(H,27,28)
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n/an/a 4.20E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287875
PNG
(6-({4-[(3-fluoroazetidin-1- yl)carbonyl]bicyclo[2....)
Show SMILES FC1CN(C1)C(=O)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C25H27FN4O2/c26-18-15-29(16-18)22(31)24-7-10-25(11-8-24,12-9-24)23(32)30-14-17-4-3-13-27-21(17)28-19-5-1-2-6-20(19)30/h1-6,13,18H,7-12,14-16H2,(H,27,28)
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n/an/a 4.52E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287905
PNG
(6-[(8-Morpholin-4-yl-5,11-dihydro-6H-pyrido[2,3-b]...)
Show SMILES O=C(C1CC2(C1)CC(=O)C2)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C24H26N4O3/c29-19-13-24(14-19)11-17(12-24)23(30)28-15-16-2-1-5-25-22(16)26-20-4-3-18(10-21(20)28)27-6-8-31-9-7-27/h1-5,10,17H,6-9,11-15H2,(H,25,26)
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n/an/a 5.13E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287874
PNG
(6-({4-[(3,3-difluoroazetidin- 1- yl)carbonyl]bicyc...)
Show SMILES FC1(F)CN(C1)C(=O)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C25H26F2N4O2/c26-25(27)15-30(16-25)21(32)23-7-10-24(11-8-23,12-9-23)22(33)31-14-17-4-3-13-28-20(17)29-18-5-1-2-6-19(18)31/h1-6,13H,7-12,14-16H2,(H,28,29)
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n/an/a 5.79E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287906
PNG
(2-Methyl-6-[(8-morpholin-4-yl-5,11-dihydro-6H-pyri...)
Show SMILES CC1(O)CC2(CC(C2)C(=O)N2Cc3cccnc3Nc3ccc(cc23)N2CCOCC2)C1
Show InChI InChI=1S/C25H30N4O3/c1-24(31)15-25(16-24)12-18(13-25)23(30)29-14-17-3-2-6-26-22(17)27-20-5-4-19(11-21(20)29)28-7-9-32-10-8-28/h2-6,11,18,31H,7-10,12-16H2,1H3,(H,26,27)
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n/an/a 5.96E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287837
PNG
(6-{[(2S,3aR,5S,7aR)-2- methyloctahydro-1- benzofur...)
Show SMILES C[C@H]1C[C@H]2C[C@@H](CC[C@H]2O1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c1-17-13-20-14-18(4-7-24(20)33-17)26(31)30-16-19-3-2-8-27-25(19)28-22-6-5-21(15-23(22)30)29-9-11-32-12-10-29/h2-3,5-6,8,15,17-18,20,24H,4,7,9-14,16H2,1H3,(H,27,28)/t17-,18+,20-,24+/m0/s1
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n/an/a 6.14E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287786
PNG
(6-(spiro[2.5]oct-1- ylcarbonyl)-6,11-dihydro- 5H-p...)
Show SMILES O=C(C1CC11CCCCC1)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C21H23N3O/c25-20(16-13-21(16)10-4-1-5-11-21)24-14-15-7-6-12-22-19(15)23-17-8-2-3-9-18(17)24/h2-3,6-9,12,16H,1,4-5,10-11,13-14H2,(H,22,23)
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n/an/a 7.68E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287787
PNG
(6-(spiro[2.4]hept-1- ylcarbonyl)-6,11-dihydro- 5H-...)
Show SMILES O=C(C1CC11CCCC1)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C20H21N3O/c24-19(15-12-20(15)9-3-4-10-20)23-13-14-6-5-11-21-18(14)22-16-7-1-2-8-17(16)23/h1-2,5-8,11,15H,3-4,9-10,12-13H2,(H,21,22)
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n/an/a 8.48E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287798
PNG
(6-[(2S)-bicyclo[2.2.1]hept- 2-ylcarbonyl]-6,11- di...)
Show SMILES O=C([C@H]1CC2CCC1C2)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C20H21N3O/c24-20(16-11-13-7-8-14(16)10-13)23-12-15-4-3-9-21-19(15)22-17-5-1-2-6-18(17)23/h1-6,9,13-14,16H,7-8,10-12H2,(H,21,22)/t13?,14?,16-/m0/s1
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n/an/a 8.85E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287817
PNG
(8-morpholin-4-yl-6- [(3aR,5S,7aR)-octahydro- 1-ben...)
Show SMILES O=C([C@@H]1CC[C@H]2OCC[C@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C25H30N4O3/c30-25(18-3-6-23-17(14-18)7-11-32-23)29-16-19-2-1-8-26-24(19)27-21-5-4-20(15-22(21)29)28-9-12-31-13-10-28/h1-2,4-5,8,15,17-18,23H,3,6-7,9-14,16H2,(H,26,27)/t17-,18+,23+/m0/s1
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n/an/a 9.48E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287841
PNG
(6-{[(1s,4r)-4- methoxytricyclo[3.3.1.1~3,7~] dec-1...)
Show SMILES CO[C@H]1C2CC3CC1C[C@@](C3)(C2)C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r,wD:9.14,2.1,TLB:1:2:5.10.6:8,2:3:10:6.8.7,THB:4:3:5.10.6:8,4:5:11.3.2:8,2:7:11.3.4:10,(6.87,3.45,;6.1,2.12,;4.56,2.12,;3.47,3.21,;2.7,4.54,;1.16,4.54,;1.56,3.06,;3.33,1.88,;2.25,.79,;1.16,1.88,;.39,3.21,;2.7,1.88,;.39,.54,;-1.15,.54,;1.16,-.79,;2.7,-.79,;3.66,-1.99,;5.13,-1.54,;6.26,-2.59,;5.92,-4.09,;4.44,-4.54,;3.31,-3.5,;1.93,-4.16,;.54,-3.5,;-.59,-4.54,;-2.06,-4.09,;-2.4,-2.59,;-1.27,-1.54,;.2,-1.99,;-3.89,-2.19,;-4.29,-.7,;-5.78,-.3,;-6.87,-1.39,;-6.47,-2.88,;-4.98,-3.28,)|
Show InChI InChI=1S/C28H34N4O3/c1-34-25-20-11-18-12-21(25)16-28(14-18,15-20)27(33)32-17-19-3-2-6-29-26(19)30-23-5-4-22(13-24(23)32)31-7-9-35-10-8-31/h2-6,13,18,20-21,25H,7-12,14-17H2,1H3,(H,29,30)/t18?,20?,21?,25-,28+
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n/an/a 9.93E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287829
PNG
(8-morpholin-4-yl-6- [(4aS,6S,8aS)-octahydro- 2H-ch...)
Show SMILES O=C([C@H]1CC[C@@H]2OCCC[C@H]2C1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |r|
Show InChI InChI=1S/C26H32N4O3/c31-26(19-5-8-24-18(15-19)4-2-12-33-24)30-17-20-3-1-9-27-25(20)28-22-7-6-21(16-23(22)30)29-10-13-32-14-11-29/h1,3,6-7,9,16,18-19,24H,2,4-5,8,10-15,17H2,(H,27,28)/t18-,19-,24-/m0/s1
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n/an/a 1.10E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287876
PNG
(6-{[4-(azetidin-1- ylcarbonyl)bicyclo[2.2.2]oct- 1...)
Show SMILES O=C(N1CCC1)C12CCC(CC1)(CC2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C25H28N4O2/c30-22(28-15-4-16-28)24-8-11-25(12-9-24,13-10-24)23(31)29-17-18-5-3-14-26-21(18)27-19-6-1-2-7-20(19)29/h1-3,5-7,14H,4,8-13,15-17H2,(H,26,27)
PDB

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n/an/a 1.23E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287842
PNG
(6-[(5- methoxybicyclo[2.2.2]oct- 2-yl)carbonyl]-8-...)
Show SMILES COC1CC2CCC1CC2C(=O)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1
Show InChI InChI=1S/C26H32N4O3/c1-32-24-14-17-4-5-18(24)13-21(17)26(31)30-16-19-3-2-8-27-25(19)28-22-7-6-20(15-23(22)30)29-9-11-33-12-10-29/h2-3,6-8,15,17-18,21,24H,4-5,9-14,16H2,1H3,(H,27,28)
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UniChem
US Patent
n/an/a 1.42E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287896
PNG
(US10086000, Example 113 | US10508108, Example 113)
Show SMILES O=C([C@@H]1CCCc2ncccc2C1)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C23H22N4O/c28-23(17-6-3-10-19-16(14-17)7-4-12-24-19)27-15-18-8-5-13-25-22(18)26-20-9-1-2-11-21(20)27/h1-2,4-5,7-9,11-13,17H,3,6,10,14-15H2,(H,25,26)/t17-/m1/s1
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n/an/a 1.64E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287788
PNG
(6-(bicyclo[1.1.1]pent-1- ylcarbonyl)-6,11-dihydro-...)
Show SMILES O=C(N1Cc2cccnc2Nc2ccccc12)C12CC(C1)C2
Show InChI InChI=1S/C18H17N3O/c22-17(18-8-12(9-18)10-18)21-11-13-4-3-7-19-16(13)20-14-5-1-2-6-15(14)21/h1-7,12H,8-11H2,(H,19,20)
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n/an/a 1.82E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287895
PNG
(6-(6,7,8,9-Tetrahydro-5H-cyclohepta[b]pyridin-6-yl...)
Show SMILES O=C([C@H]1CCCc2ncccc2C1)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C23H22N4O/c28-23(17-6-3-10-19-16(14-17)7-4-12-24-19)27-15-18-8-5-13-25-22(18)26-20-9-1-2-11-21(20)27/h1-2,4-5,7-9,11-13,17H,3,6,10,14-15H2,(H,25,26)/t17-/m0/s1
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n/an/a 2.26E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287797
PNG
((1R,5S)-6-(5,11-dihydro- 6H-pyrido[2,3-b] [1,5]be...)
Show SMILES OC1CC[C@H]2C[C@@H]1CC2C(=O)N1Cc2cccnc2Nc2ccccc12 |r|
Show InChI InChI=1S/C21H23N3O2/c25-19-8-7-13-10-15(19)11-16(13)21(26)24-12-14-4-3-9-22-20(14)23-17-5-1-2-6-18(17)24/h1-6,9,13,15-16,19,25H,7-8,10-12H2,(H,22,23)/t13-,15+,16?,19?/m0/s1
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n/an/a 2.64E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287904
PNG
(8-Morpholin-4-yl-6-(1-oxaspiro[3.5]non-7-ylcarbony...)
Show SMILES O=C(C1CCC2(CCO2)CC1)N1Cc2cccnc2Nc2ccc(cc12)N1CCOCC1 |(-.24,.93,;1.25,.54,;2.34,1.62,;3.83,1.23,;4.92,2.31,;4.52,3.8,;6.06,3.8,;6.06,5.34,;4.52,5.34,;3.03,4.2,;1.94,3.11,;1.65,-.95,;3.15,-1.29,;3.82,-2.68,;5.36,-2.57,;6.22,-3.84,;5.55,-5.23,;4.02,-5.34,;3.15,-4.07,;1.65,-4.41,;.45,-3.45,;-.89,-4.22,;-2.22,-3.45,;-2.22,-1.91,;-.89,-1.14,;.45,-1.91,;-3.56,-1.14,;-3.56,.4,;-4.89,1.17,;-6.22,.4,;-6.22,-1.14,;-4.89,-1.91,)|
Show InChI InChI=1S/C25H30N4O3/c30-24(18-5-7-25(8-6-18)9-13-32-25)29-17-19-2-1-10-26-23(19)27-21-4-3-20(16-22(21)29)28-11-14-31-15-12-28/h1-4,10,16,18H,5-9,11-15,17H2,(H,26,27)
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n/an/a 3.67E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM287791
PNG
(6-(5,11-dihydro-6H- pyrido[2,3-b] [1,5]benzodiaze...)
Show SMILES OC(=O)C1CC2(C1)CC(C2)C(=O)N1Cc2cccnc2Nc2ccccc12
Show InChI InChI=1S/C21H21N3O3/c25-19(14-8-21(9-14)10-15(11-21)20(26)27)24-12-13-4-3-7-22-18(13)23-16-5-1-2-6-17(16)24/h1-7,14-15H,8-12H2,(H,22,23)(H,26,27)
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n/an/a 3.94E+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)


BindingDB Entry DOI: 10.7270/Q2N58PCG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%