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Compile Data Set for Download or QSAR

Found 1039 hits Enz. Inhib. hit(s) with Target = 'Isocitrate Dehydrogenase (IDH1)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 (IDH1)


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O
Show InChI InChI=1S/C12H13NO2/c14-12-7-6-11(9-13(12)15)8-10-4-2-1-3-5-10/h1-7,9,12,14-15H,8H2
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120n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029491
PNG
(CHEMBL3343464)
Show SMILES COc1cccc(c1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-10-18(21(23)20(22)11-14)12-15-6-8-16(9-7-15)17-4-3-5-19(13-17)24-2/h3-11,13,23H,12H2,1-2H3
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140n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029465
PNG
(CHEMBL3343445)
Show SMILES Cc1cc(Cc2cccc(O)c2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c1-9-5-11(14(17)13(16)6-9)7-10-3-2-4-12(15)8-10/h2-6,8,15,17H,7H2,1H3
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140n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029463
PNG
(CHEMBL3343444)
Show SMILES COc1cccc(Cc2cc(C)cc(=O)n2O)c1
Show InChI InChI=1S/C14H15NO3/c1-10-6-12(15(17)14(16)7-10)8-11-4-3-5-13(9-11)18-2/h3-7,9,17H,8H2,1-2H3
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150n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50434278
PNG
(CHEMBL2386126)
Show SMILES Cc1cc(Cc2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO2/c1-10-7-12(14(16)13(15)8-10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
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190n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029489
PNG
(CHEMBL3343463)
Show SMILES Cc1cc(Cc2ccc(cc2)-c2ccc(O)cc2)n(O)c(=O)c1
Show InChI InChI=1S/C19H17NO3/c1-13-10-17(20(23)19(22)11-13)12-14-2-4-15(5-3-14)16-6-8-18(21)9-7-16/h2-11,21,23H,12H2,1H3
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250n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029463
PNG
(CHEMBL3343444)
Show SMILES COc1cccc(Cc2cc(C)cc(=O)n2O)c1
Show InChI InChI=1S/C14H15NO3/c1-10-6-12(15(17)14(16)7-10)8-11-4-3-5-13(9-11)18-2/h3-7,9,17H,8H2,1-2H3
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260n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50434275
PNG
(CHEMBL2386128)
Show SMILES On1c(Cc2ccccc2)cccc1=O
Show InChI InChI=1S/C12H11NO2/c14-12-8-4-7-11(13(12)15)9-10-5-2-1-3-6-10/h1-8,15H,9H2
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270n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029492
PNG
(CHEMBL3343465)
Show SMILES Cc1cc(Cc2ccc(cc2)-c2cccc(O)c2)n(O)c(=O)c1
Show InChI InChI=1S/C19H17NO3/c1-13-9-17(20(23)19(22)10-13)11-14-5-7-15(8-6-14)16-3-2-4-18(21)12-16/h2-10,12,21,23H,11H2,1H3
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270n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50434277
PNG
(CHEMBL2386127)
Show SMILES Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3
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280n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029493
PNG
(CHEMBL3343466)
Show SMILES Cc1cc(Cc2cc(cc(c2)-c2ccccc2)-c2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C25H21NO2/c1-18-12-24(26(28)25(27)13-18)16-19-14-22(20-8-4-2-5-9-20)17-23(15-19)21-10-6-3-7-11-21/h2-15,17,28H,16H2,1H3
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300n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029488
PNG
(CHEMBL3343462)
Show SMILES COc1ccc(cc1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-11-18(21(23)20(22)12-14)13-15-3-5-16(6-4-15)17-7-9-19(24-2)10-8-17/h3-12,23H,13H2,1-2H3
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340n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029557
PNG
(CHEMBL3343439)
Show SMILES Oc1cc(Cc2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C12H11NO3/c14-11-7-10(13(16)12(15)8-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,16H,6H2
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380n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
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420n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029465
PNG
(CHEMBL3343445)
Show SMILES Cc1cc(Cc2cccc(O)c2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c1-9-5-11(14(17)13(16)6-9)7-10-3-2-4-12(15)8-10/h2-6,8,15,17H,7H2,1H3
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420n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111799
PNG
(CHEMBL3605387)
Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(C)c2)C1=O
Show InChI InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19-
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470n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029466
PNG
(CHEMBL3343446)
Show SMILES COc1ccccc1Cc1cc(C)cc(=O)n1O
Show InChI InChI=1S/C14H15NO3/c1-10-7-12(15(17)14(16)8-10)9-11-5-3-4-6-13(11)18-2/h3-8,17H,9H2,1-2H3
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490n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029489
PNG
(CHEMBL3343463)
Show SMILES Cc1cc(Cc2ccc(cc2)-c2ccc(O)cc2)n(O)c(=O)c1
Show InChI InChI=1S/C19H17NO3/c1-13-10-17(20(23)19(22)11-13)12-14-2-4-15(5-3-14)16-6-8-18(21)9-7-16/h2-11,21,23H,12H2,1H3
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560n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029461
PNG
(CHEMBL3343443)
Show SMILES COc1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C14H15NO3/c1-10-7-12(15(17)14(16)8-10)9-11-3-5-13(18-2)6-4-11/h3-8,17H,9H2,1-2H3
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560n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029480
PNG
(CHEMBL3343456)
Show SMILES Cc1cc(Cc2cccc(c2)-c2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C19H17NO2/c1-14-10-18(20(22)19(21)11-14)13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-12,22H,13H2,1H3
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600n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029491
PNG
(CHEMBL3343464)
Show SMILES COc1cccc(c1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-10-18(21(23)20(22)11-14)12-15-6-8-16(9-7-15)17-4-3-5-19(13-17)24-2/h3-11,13,23H,12H2,1-2H3
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620n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029469
PNG
(CHEMBL3341775)
Show SMILES Cc1cc(Cc2ccccc2O)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-4-2-3-5-12(10)15/h2-7,15,17H,8H2,1H3
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650n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029481
PNG
(CHEMBL3343457)
Show SMILES Cc1cc(Cc2ccc(Oc3ccccc3)cc2)n(O)c(=O)c1
Show InChI InChI=1S/C19H17NO3/c1-14-11-16(20(22)19(21)12-14)13-15-7-9-18(10-8-15)23-17-5-3-2-4-6-17/h2-12,22H,13H2,1H3
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750n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111794
PNG
(CHEMBL3605382)
Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)[nH]c2)C1=O
Show InChI InChI=1S/C21H32N6O8/c22-9-14-17(30)18(31)20(34-14)35-15(10-23-3-1-5-26-7-4-24-11-26)13-8-12(28)19(33-13)27-6-2-16(29)25-21(27)32/h2,4,6-7,11-15,17-20,23,28,30-31H,1,3,5,8-10,22H2,(H,25,29,32)/t12-,13+,14-,15+,17-,18-,19-,20+/m1/s1
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750n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029488
PNG
(CHEMBL3343462)
Show SMILES COc1ccc(cc1)-c1ccc(Cc2cc(C)cc(=O)n2O)cc1
Show InChI InChI=1S/C20H19NO3/c1-14-11-18(21(23)20(22)12-14)13-15-3-5-16(6-4-15)17-7-9-19(24-2)10-8-17/h3-12,23H,13H2,1-2H3
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800n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029641
PNG
(CHEMBL3343435)
Show SMILES Cc1cc(COc2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c1-10-7-11(14(16)13(15)8-10)9-17-12-5-3-2-4-6-12/h2-8,16H,9H2,1H3
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870n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029479
PNG
(CHEMBL3343455)
Show SMILES Cc1cc(Cc2ccsc2)n(O)c(=O)c1
Show InChI InChI=1S/C11H11NO2S/c1-8-4-10(12(14)11(13)5-8)6-9-2-3-15-7-9/h2-5,7,14H,6H2,1H3
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950n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029483
PNG
(CHEMBL3343458)
Show SMILES Cc1cc(Cc2cccc3ccccc23)n(O)c(=O)c1
Show InChI InChI=1S/C17H15NO2/c1-12-9-15(18(20)17(19)10-12)11-14-7-4-6-13-5-2-3-8-16(13)14/h2-10,20H,11H2,1H3
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950n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111794
PNG
(CHEMBL3605382)
Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)[nH]c2)C1=O
Show InChI InChI=1S/C21H32N6O8/c22-9-14-17(30)18(31)20(34-14)35-15(10-23-3-1-5-26-7-4-24-11-26)13-8-12(28)19(33-13)27-6-2-16(29)25-21(27)32/h2,4,6-7,11-15,17-20,23,28,30-31H,1,3,5,8-10,22H2,(H,25,29,32)/t12-,13+,14-,15+,17-,18-,19-,20+/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132C mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029473
PNG
(CHEMBL3343450)
Show SMILES Cc1cc(Cc2cccc(c2)C#N)n(O)c(=O)c1
Show InChI InChI=1S/C14H12N2O2/c1-10-5-13(16(18)14(17)6-10)8-11-3-2-4-12(7-11)9-15/h2-7,18H,8H2,1H3
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1.60E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50434277
PNG
(CHEMBL2386127)
Show SMILES Cc1cc(Cc2ccc(O)cc2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c1-9-6-11(14(17)13(16)7-9)8-10-2-4-12(15)5-3-10/h2-7,15,17H,8H2,1H3
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1.80E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029471
PNG
(CHEMBL3343448)
Show SMILES Cc1cc(Cc2c(F)c(F)c(F)c(F)c2F)n(O)c(=O)c1
Show InChI InChI=1S/C13H8F5NO2/c1-5-2-6(19(21)8(20)3-5)4-7-9(14)11(16)13(18)12(17)10(7)15/h2-3,21H,4H2,1H3
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2.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029470
PNG
(CHEMBL3343447)
Show SMILES Cc1cc(Cc2cccc(F)c2)n(O)c(=O)c1
Show InChI InChI=1S/C13H12FNO2/c1-9-5-12(15(17)13(16)6-9)8-10-3-2-4-11(14)7-10/h2-7,17H,8H2,1H3
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2.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111796
PNG
(CHEMBL3605384)
Show SMILES O=C1NC(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C27H38N4O8/c28-13-20-23(34)24(35)26(38-20)39-21(14-29-17-8-6-16(7-9-17)15-4-2-1-3-5-15)19-12-18(32)25(37-19)31-11-10-22(33)30-27(31)36/h6-11,15,18-21,23-26,29,32,34-35H,1-5,12-14,28H2,(H,30,33,36)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132C mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50434274
PNG
(CHEMBL2386129)
Show SMILES CC(C)c1cc(Cc2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C15H17NO2/c1-11(2)13-9-14(16(18)15(17)10-13)8-12-6-4-3-5-7-12/h3-7,9-11,18H,8H2,1-2H3
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2.40E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111976
PNG
(CHEMBL3605396)
Show SMILES COc1cc(\C=C2\NC(=S)N(C)C2=O)ccn1
Show InChI InChI=1S/C11H11N3O2S/c1-14-10(15)8(13-11(14)17)5-7-3-4-12-9(6-7)16-2/h3-6H,1-2H3,(H,13,17)/b8-5+
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2.60E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50214969
PNG
(1,3,6-Trihydroxy-7-methoxy-2,8-bis-(3-methyl-but-2...)
Show SMILES COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C
Show InChI InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
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2.85E+3n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50112050
PNG
(CHEMBL3605402)
Show SMILES O=C1NC(=S)S\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C9H6N2O2S2/c12-7-2-1-5(4-10-7)3-6-8(13)11-9(14)15-6/h1-4H,(H,10,12)(H,11,13,14)/b6-3+
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3.10E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029478
PNG
(CHEMBL3343454)
Show SMILES Cc1cc(C)cc(Cc2cc(C)cc(=O)n2O)c1
Show InChI InChI=1S/C15H17NO2/c1-10-4-11(2)6-13(5-10)9-14-7-12(3)8-15(17)16(14)18/h4-8,18H,9H2,1-3H3
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3.10E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50241453
PNG
(1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)-9...)
Show SMILES CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
Show InChI InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3
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3.17E+3n/an/an/an/an/an/an/an/a



Dongguk University

Curated by ChEMBL


Assay Description
Competitive inhibition of IDH1-R132H mutant (unknown origin) using a-ketoglutarate and NADPH as substrate by steady state kinetic analysis


Bioorg Med Chem Lett 25: 5625-31 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029476
PNG
(CHEMBL3343453)
Show SMILES Cc1cc(Cc2ccc(cc2)C(F)(F)F)n(O)c(=O)c1
Show InChI InChI=1S/C14H12F3NO2/c1-9-6-12(18(20)13(19)7-9)8-10-2-4-11(5-3-10)14(15,16)17/h2-7,20H,8H2,1H3
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3.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111981
PNG
(CHEMBL3605400)
Show SMILES CN1C(=S)N\C(=C\c2ccc(o2)-c2ccc(F)c(F)c2)C1=O
Show InChI InChI=1S/C15H10F2N2O2S/c1-19-14(20)12(18-15(19)22)7-9-3-5-13(21-9)8-2-4-10(16)11(17)6-8/h2-7H,1H3,(H,18,22)/b12-7+
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3.20E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111792
PNG
(CHEMBL3605380)
Show SMILES CCN1C(=S)N\C(=C\c2ccc(=O)[nH]c2)C1=O
Show InChI InChI=1S/C20H32N4O8/c21-9-13-16(27)17(28)19(31-13)32-14(10-23-5-2-1-3-6-23)12-8-11(25)18(30-12)24-7-4-15(26)22-20(24)29/h4,7,11-14,16-19,25,27-28H,1-3,5-6,8-10,21H2,(H,22,26,29)/t11-,12+,13-,14+,16-,17-,18-,19+/m1/s1
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3.60E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029553
PNG
(CHEMBL3343468)
Show SMILES Cc1cc(Cc2ccccc2)n(N)c(=O)c1
Show InChI InChI=1S/C13H14N2O/c1-10-7-12(15(14)13(16)8-10)9-11-5-3-2-4-6-11/h2-8H,9,14H2,1H3
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3.80E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111801
PNG
(CHEMBL3605389)
Show SMILES COc1ccc(\C=C2\NC(=S)N(C)C2=O)c[n+]1[O-]
Show InChI InChI=1S/C28H33N5O10/c29-13-20-23(36)24(37)26(42-20)43-21(19-12-18(34)25(41-19)33-11-10-22(35)32-28(33)39)14-30-27(38)31-15-6-8-17(9-7-15)40-16-4-2-1-3-5-16/h1-11,18-21,23-26,34,36-37H,12-14,29H2,(H2,30,31,38)(H,32,35,39)/t18-,19+,20-,21+,23-,24-,25-,26+/m1/s1
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4.30E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029657
PNG
(CHEMBL3343442)
Show SMILES CC(=O)OCc1cc(Cc2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C15H15NO4/c1-11(17)20-10-13-8-14(16(19)15(18)9-13)7-12-5-3-2-4-6-12/h2-6,8-9,19H,7,10H2,1H3
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4.50E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029556
PNG
(CHEMBL3343434)
Show SMILES ONC(=O)c1cccc(=O)n1O
Show InChI InChI=1S/C6H6N2O4/c9-5-3-1-2-4(8(5)12)6(10)7-11/h1-3,11-12H,(H,7,10)
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4.50E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111800
PNG
(CHEMBL3605388)
Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O
Show InChI InChI=1S/C22H37N5O9/c23-11-15-18(30)19(31)21(35-15)36-16(12-24-3-1-4-26-6-8-33-9-7-26)14-10-13(28)20(34-14)27-5-2-17(29)25-22(27)32/h2,5,13-16,18-21,24,28,30-31H,1,3-4,6-12,23H2,(H,25,29,32)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1
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4.60E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50111790
PNG
(CHEMBL3605378)
Show SMILES O=C1N(Cc2ccccc2)C(=S)N\C1=C\c1ccc(=O)[nH]c1
Show InChI InChI=1S/C22H38N4O8/c1-2-3-4-5-6-8-24-12-16(34-21-19(30)18(29)15(11-23)33-21)14-10-13(27)20(32-14)26-9-7-17(28)25-22(26)31/h7,9,13-16,18-21,24,27,29-30H,2-6,8,10-12,23H2,1H3,(H,25,28,31)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1
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4.80E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...


J Med Chem 58: 6899-908 (2015)

More data for this
Ligand-Target Pair
Isocitrate Dehydrogenase (IDH1)


(Homo sapiens (Human))
BDBM50029655
PNG
(CHEMBL3343440)
Show SMILES COc1cc(Cc2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c1-17-12-8-11(14(16)13(15)9-12)7-10-5-3-2-4-6-10/h2-6,8-9,16H,7H2,1H3
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5.50E+3n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


Citation and Details
More data for this
Ligand-Target Pair
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