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Compile Data Set for Download or QSAR

Found 102 hits with Last Name = 'gallo' and Initial = 'jm'   
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


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50029656
PNG
(CHEMBL3343441)
Show SMILES OCc1cc(Cc2ccccc2)n(O)c(=O)c1
Show InChI InChI=1S/C13H13NO3/c15-9-11-7-12(14(17)13(16)8-11)6-10-4-2-1-3-5-10/h1-5,7-8,15,17H,6,9H2
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5.60E+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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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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5.90E+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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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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6.60E+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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
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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8.20E+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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50029475
PNG
(CHEMBL3343452)
Show SMILES Cc1cc(Cc2cccc(c2)C(N)=O)n(O)c(=O)c1
Show InChI InChI=1S/C14H14N2O3/c1-9-5-12(16(19)13(17)6-9)8-10-3-2-4-11(7-10)14(15)18/h2-7,19H,8H2,1H3,(H2,15,18)
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8.50E+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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50029652
PNG
(CHEMBL3343436)
Show SMILES Cc1ccn(O)c(=O)c1Cc1ccccc1
Show InChI InChI=1S/C13H13NO2/c1-10-7-8-14(16)13(15)12(10)9-11-5-3-2-4-6-11/h2-8,16H,9H2,1H3
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9.50E+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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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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9.50E+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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50029639
PNG
(CHEMBL3343432)
Show SMILES On1c(CCc2ccccc2)cccc1=O
Show InChI InChI=1S/C13H13NO2/c15-13-8-4-7-12(14(13)16)10-9-11-5-2-1-3-6-11/h1-8,16H,9-10H2
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1.00E+4n/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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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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1.05E+4n/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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50434276
PNG
(CHEMBL2386125)
Show SMILES OC1C=CC(Cc2ccccc2)=CN1O |c:2,12|
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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1.23E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50029472
PNG
(CHEMBL3343449)
Show SMILES Cc1cc(Cc2ccc(cc2)C#N)n(O)c(=O)c1
Show InChI InChI=1S/C14H12N2O2/c1-10-6-13(16(18)14(17)7-10)8-11-2-4-12(9-15)5-3-11/h2-7,18H,8H2,1H3
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1.25E+4n/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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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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1.30E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM50029654
PNG
(CHEMBL3343438)
Show SMILES Cc1ccn(O)c(=O)c1Cc1cccc(O)c1
Show InChI InChI=1S/C13H13NO3/c1-9-5-6-14(17)13(16)12(9)8-10-3-2-4-11(15)7-10/h2-7,15,17H,8H2,1H3
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1.36E+4n/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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(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
PDB

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1.40E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


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


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
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