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Compile Data Set for Download or QSAR

Found 2917 hits of ic50 data for polymerid = 6845   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279948
PNG
(US10028961, Compound 101 | US10172864, Compound 10...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r|
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
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n/an/a 0.0400n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay

J Med Chem 61: 8981-9003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00159
BindingDB Entry DOI: 10.7270/Q2GB2793
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279948
PNG
(US10028961, Compound 101 | US10172864, Compound 10...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r|
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132S mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay

J Med Chem 61: 8981-9003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00159
BindingDB Entry DOI: 10.7270/Q2GB2793
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279948
PNG
(US10028961, Compound 101 | US10172864, Compound 10...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r|
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay

J Med Chem 61: 8981-9003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00159
BindingDB Entry DOI: 10.7270/Q2GB2793
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279948
PNG
(US10028961, Compound 101 | US10172864, Compound 10...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r|
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132G mutant (unknown origin) assessed as reduction in 2-HG levels after 90 mins in presence of NADPH by resazurin-based assay

J Med Chem 61: 8981-9003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00159
BindingDB Entry DOI: 10.7270/Q2GB2793
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279989
PNG
(US10028961, Compound 142 | US10172864, Compound 14...)
Show SMILES C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r|
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m0/s1
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279977
PNG
(US10028961, Compound 130 | US10172864, Compound 13...)
Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F
Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279960
PNG
(US10028961, Compound 113 | US10172864, Compound 11...)
Show SMILES FC1(F)CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C18H19ClF4N6/c19-13-3-1-2-12(26-13)14-27-15(24-10-4-6-17(20,21)8-10)29-16(28-14)25-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,24,25,27,28,29)
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50529010
PNG
(CHEMBL4444067)
Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncn-3c2CCc2cc(ccc-32)C(F)(F)F)n1 |r|
Show InChI InChI=1S/C24H25F3N6O2/c1-13(2)19-11-35-23(34)33(19)20-8-9-28-22(31-20)30-14(3)21-18-6-4-15-10-16(24(25,26)27)5-7-17(15)32(18)12-29-21/h5,7-10,12-14,19H,4,6,11H2,1-3H3,(H,28,30,31)/t14-,19+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279884
PNG
(US10028961, Compound 31 | US10172864, Compound 31 ...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1
Show InChI InChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,27,28,30,31,32)
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


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



NOVARTIS AG

US Patent


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

US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465396
PNG
(CHEMBL4289465)
Show SMILES Fc1cc(F)cc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O3/c31-24-4-2-1-3-23(24)28(29(43)38-20-14-30(34,35)15-20)40(22-11-18(32)10-19(33)12-22)27(42)13-21-5-6-26(41)39(21)25-9-17(16-36)7-8-37-25/h1-4,7-12,20-21,28H,5-6,13-15H2,(H,38,43)/t21-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465394
PNG
(CHEMBL4278793)
Show SMILES O[C@H]1C[C@@H](CC(=O)N([C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cc(F)cc(F)c2)N(C1=O)c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H24ClF4N5O4/c31-23-4-2-1-3-22(23)27(28(43)38-19-13-30(34,35)14-19)40(20-9-17(32)8-18(33)10-20)26(42)12-21-11-24(41)29(44)39(21)25-7-16(15-36)5-6-37-25/h1-10,19,21,24,27,41H,11-14H2,(H,38,43)/t21-,24-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279996
PNG
(US10028961, Compound 149 | US10172864, Compound 14...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1
Show InChI InChI=1S/C17H15F7N6/c18-15(19)4-8(5-15)25-13-28-12(10-2-1-3-11(27-10)17(22,23)24)29-14(30-13)26-9-6-16(20,21)7-9/h1-3,8-9H,4-7H2,(H2,25,26,28,29,30)
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50503280
PNG
(CHEMBL4469055 | US11311527, Cpd ID I-26 | US113762...)
Show SMILES C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(O[C@H](C)c3ccccn3)cc2[nH]c1=O |r|
Show InChI InChI=1S/C25H22ClN5O3/c1-14(29-21-8-7-17(13-27)31(3)25(21)33)18-10-16-11-19(26)23(12-22(16)30-24(18)32)34-15(2)20-6-4-5-9-28-20/h4-12,14-15,29H,1-3H3,(H,30,32)/t14-,15+/m0/s1
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FORMA Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 63: 1612-1623 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01423
BindingDB Entry DOI: 10.7270/Q2J106F7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50279379
PNG
(CHEMBL4170686)
Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cn2)-c2ccnc(c2)C(C)(C)C)n1 |r|
Show InChI InChI=1S/C26H32N6O2/c1-16(2)21-15-34-25(33)32(21)23-10-12-28-24(31-23)30-17(3)20-8-7-19(14-29-20)18-9-11-27-22(13-18)26(4,5)6/h7-14,16-17,21H,15H2,1-6H3,(H,28,30,31)/t17-,21+/m0/s1
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n/an/a<2n/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG level after 48 hrs by LC-MS/MS analysis

ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q2K93B25
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50503258
PNG
(CHEMBL4439421)
Show SMILES CC(C)[C@H]1COC(=O)N1c1nc(N[C@H](C)c2cc(C)c(cn2)-c2ccnc(c2)C(F)(F)F)nc2[nH]ccc12 |r|
Show InChI InChI=1S/C26H26F3N7O2/c1-13(2)20-12-38-25(37)36(20)23-17-6-8-31-22(17)34-24(35-23)33-15(4)19-9-14(3)18(11-32-19)16-5-7-30-21(10-16)26(27,28)29/h5-11,13,15,20H,12H2,1-4H3,(H2,31,33,34,35)/t15-,20-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG as substrate after 90 mins

J Med Chem 61: 8981-9003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00159
BindingDB Entry DOI: 10.7270/Q2GB2793
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50503257
PNG
(CHEMBL4463644)
Show SMILES [H][C@@]1(COC(=O)N1c1nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)nc2[nH]ccc12)[C@H](C)F |r|
Show InChI InChI=1S/C22H21ClFN7O2/c1-12(24)18-10-33-22(32)31(18)20-16-7-8-25-19(16)28-21(29-20)27-13(2)17-9-30(11-26-17)15-5-3-14(23)4-6-15/h3-9,11-13,18H,10H2,1-2H3,(H2,25,27,28,29)/t12-,13-,18+/m0/s1
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG as substrate after 90 mins

J Med Chem 61: 8981-9003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00159
BindingDB Entry DOI: 10.7270/Q2GB2793
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279855
PNG
(US10028961, Compound 2 | US10172864, Compound 2 | ...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r|
Show InChI InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50503263
PNG
(CHEMBL4464313 | US11311527, Cpd ID I-23 | US113762...)
Show SMILES C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCc3ccccn3)cc2[nH]c1=O |r|
Show InChI InChI=1S/C24H20ClN5O3/c1-14(28-20-7-6-17(12-26)30(2)24(20)32)18-9-15-10-19(25)22(11-21(15)29-23(18)31)33-13-16-5-3-4-8-27-16/h3-11,14,28H,13H2,1-2H3,(H,29,31)/t14-/m0/s1
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FORMA Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 63: 1612-1623 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01423
BindingDB Entry DOI: 10.7270/Q2J106F7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50503280
PNG
(CHEMBL4469055 | US11311527, Cpd ID I-26 | US113762...)
Show SMILES C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(O[C@H](C)c3ccccn3)cc2[nH]c1=O |r|
Show InChI InChI=1S/C25H22ClN5O3/c1-14(29-21-8-7-17(13-27)31(3)25(21)33)18-10-16-11-19(26)23(12-22(16)30-24(18)32)34-15(2)20-6-4-5-9-28-20/h4-12,14-15,29H,1-3H3,(H,30,32)/t14-,15+/m0/s1
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FORMA Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 63: 1612-1623 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01423
BindingDB Entry DOI: 10.7270/Q2J106F7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50503260
PNG
(CHEMBL4456610 | US11311527, Cpd ID I-27 | US113762...)
Show SMILES C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(OCC3CC3)cc2[nH]c1=O |r|
Show InChI InChI=1S/C22H21ClN4O3/c1-12(25-18-6-5-15(10-24)27(2)22(18)29)16-7-14-8-17(23)20(30-11-13-3-4-13)9-19(14)26-21(16)28/h5-9,12-13,25H,3-4,11H2,1-2H3,(H,26,28)/t12-/m0/s1
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FORMA Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 63: 1612-1623 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01423
BindingDB Entry DOI: 10.7270/Q2J106F7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50529007
PNG
(CHEMBL4548637)
Show SMILES [H][C@@]1(COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2ncn-3c2CCc2cc(ccc-32)C(F)(F)F)n1)[C@H](C)F |r|
Show InChI InChI=1S/C23H21ClF4N6O2/c1-11(25)17-9-36-22(35)34(17)19-8-18(24)31-21(32-19)30-12(2)20-16-5-3-13-7-14(23(26,27)28)4-6-15(13)33(16)10-29-20/h4,6-8,10-12,17H,3,5,9H2,1-2H3,(H,30,31,32)/t11-,12-,17+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50529027
PNG
(CHEMBL4529476)
Show SMILES [H][C@@]1(COC(=O)N1c1nc(N[C@@H](C)c2ncn-3c2CCc2cc(ccc-32)C(F)(F)F)ncc1F)[C@H](C)F |r|
Show InChI InChI=1S/C23H21F5N6O2/c1-11(24)18-9-36-22(35)34(18)20-15(25)8-29-21(32-20)31-12(2)19-17-5-3-13-7-14(23(26,27)28)4-6-16(13)33(17)10-30-19/h4,6-8,10-12,18H,3,5,9H2,1-2H3,(H,29,31,32)/t11-,12-,18+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50529011
PNG
(CHEMBL4469477)
Show SMILES [H][C@@]1(COC(=O)N1c1ccnc(N[C@@H](C)c2ncn-3c2COc2cc(Cl)ccc-32)n1)[C@H](C)F |r|
Show InChI InChI=1S/C21H20ClFN6O3/c1-11(23)15-8-32-21(30)29(15)18-5-6-24-20(27-18)26-12(2)19-16-9-31-17-7-13(22)3-4-14(17)28(16)10-25-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,24,26,27)/t11-,12-,15+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM247860
PNG
(US9434719, 467 | US9688672, Example 467)
Show SMILES C[C@H](F)C1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(cn2)-c2cccc(c2F)C(F)(F)F)n1 |r|
Show InChI InChI=1S/C22H19F5N6O2/c1-11(23)16-10-35-21(34)33(16)17-6-7-28-20(32-17)31-12(2)19-29-8-13(9-30-19)14-4-3-5-15(18(14)24)22(25,26)27/h3-9,11-12,16H,10H2,1-2H3,(H,28,31,32)/t11-,12-,16?/m0/s1
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n/an/a<2.29n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...

US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50529021
PNG
(CHEMBL4467991)
Show SMILES [H][C@@]1(COC(=O)N1c1ccnc(N[C@@H](C)c2ncn-3c2CCc2cc(Cl)ccc-32)n1)[C@H](C)F |r|
Show InChI InChI=1S/C22H22ClFN6O2/c1-12(24)18-10-32-22(31)30(18)19-7-8-25-21(28-19)27-13(2)20-17-5-3-14-9-15(23)4-6-16(14)29(17)11-26-20/h4,6-9,11-13,18H,3,5,10H2,1-2H3,(H,25,27,28)/t12-,13-,18+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50529026
PNG
(CHEMBL4475715)
Show SMILES [H][C@@]1(COC(=O)N1c1ccnc(N[C@@H](C)c2ncn-3c2COc2cc(ccc-32)C(F)(F)F)n1)[C@H](C)F |r|
Show InChI InChI=1S/C22H20F4N6O3/c1-11(23)15-8-35-21(33)32(15)18-5-6-27-20(30-18)29-12(2)19-16-9-34-17-7-13(22(24,25)26)3-4-14(17)31(16)10-28-19/h3-7,10-12,15H,8-9H2,1-2H3,(H,27,29,30)/t11-,12-,15+/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465384
PNG
(CHEMBL4282663)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C29H24ClF3N6O3/c30-23-4-2-1-3-22(23)27(28(42)37-19-12-29(32,33)13-19)39(21-10-18(31)15-35-16-21)26(41)11-20-5-6-25(40)38(20)24-9-17(14-34)7-8-36-24/h1-4,7-10,15-16,19-20,27H,5-6,11-13H2,(H,37,42)/t20-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human Neurospheres assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM247944
PNG
(US9434719, 309 as TFA salt)
Show SMILES C[C@@H](O)C1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16?/m0/s1
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n/an/a 3n/an/an/an/a7.525



NOVARTIS AG

US Patent


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

US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465386
PNG
(CHEMBL4289061)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C30H25ClF3N5O3/c31-24-7-2-1-6-23(24)28(29(42)37-20-15-30(33,34)16-20)39(21-5-3-4-19(32)13-21)27(41)14-22-8-9-26(40)38(22)25-12-18(17-35)10-11-36-25/h1-7,10-13,20,22,28H,8-9,14-16H2,(H,37,42)/t22-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS analysis

ACS Med Chem Lett 9: 300-305 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00421
BindingDB Entry DOI: 10.7270/Q2NC63WG
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132G mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


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



NOVARTIS AG

US Patent


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

US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM412559
PNG
(US10399972, Example 50)
Show SMILES Cn1nccc1-c1cc2N(Cc3cc(F)cnc3Nc2cc1F)C(=O)C1CCN(CC(F)(F)F)CC1
Show InChI InChI=1S/C24H23F5N6O/c1-33-20(2-5-31-33)17-9-21-19(10-18(17)26)32-22-15(8-16(25)11-30-22)12-35(21)23(36)14-3-6-34(7-4-14)13-24(27,28)29/h2,5,8-11,14H,3-4,6-7,12-13H2,1H3,(H,30,32)
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China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 RI32C mutant (unknown origin) by kinase-Glo luminescent assay

J Med Chem 61: 8981-9003 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00159
BindingDB Entry DOI: 10.7270/Q2GB2793
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM363689
PNG
(US10640534, Compound 176 | US10682352, Compound AG...)
Show SMILES Fc1cncc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)[C@@H]1CCC(=O)N1c1cc(ccn1)C#N |r|
Show InChI InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM195601
PNG
(GSK321 | US11311527, Cpd ID GSK321 | US11376246, C...)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
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n/an/a 3.80n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132C mutant (unknown origin) using alphaKG as substrate after 2 hrs by fluorescence assay

Bioorg Med Chem 25: 6379-6387 (2017)


Article DOI: 10.1016/j.bmc.2017.10.009
BindingDB Entry DOI: 10.7270/Q26M39CG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50529009
PNG
(CHEMBL4568616)
Show SMILES [H][C@@]1(COC(=O)N1c1ccnc(N[C@@H](C)c2ncn-3c2CCc2cc(ccc-32)C(F)(F)F)n1)[C@H](C)F |r|
Show InChI InChI=1S/C23H22F4N6O2/c1-12(24)18-10-35-22(34)33(18)19-7-8-28-21(31-19)30-13(2)20-17-5-3-14-9-15(23(25,26)27)4-6-16(14)32(17)11-29-20/h4,6-9,11-13,18H,3,5,10H2,1-2H3,(H,28,30,31)/t12-,13-,18+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumptio...

Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111694
BindingDB Entry DOI: 10.7270/Q2XS5ZVM
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM247944
PNG
(US9434719, 309 as TFA salt)
Show SMILES C[C@@H](O)C1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16?/m0/s1
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n/an/a 4n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...

US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


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



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells assessed as reduction in 2-HG levels after 48 hrs by LC-MS/MS analysis

ACS Med Chem Lett 9: 746-751 (2018)


Article DOI: 10.1021/acsmedchemlett.8b00182
BindingDB Entry DOI: 10.7270/Q2SB48CZ
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM247614
PNG
(US10112931, Example 216 | US9434719, 216 as TFA sa...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cnc(s2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C20H19Cl2N5O3S/c1-10(15-8-23-18(31-15)12-3-5-13(21)6-4-12)24-19-25-16(22)7-17(26-19)27-14(11(2)28)9-30-20(27)29/h3-8,10-11,14,28H,9H2,1-2H3,(H,24,25,26)/t10-,11+,14+/m0/s1
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n/an/a 4n/an/an/an/a7.525



NOVARTIS AG

US Patent


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

US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383892
PNG
(US10280150, Cmpd No I-175 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 4n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383860
PNG
(US10280150, Cmpd No I-143 | US10550099, Compound I...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ncc(C#N)c(OC)n1 |r|
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n/an/a 4n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132C mutant expressed in human U87MG cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire hi...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM383892
PNG
(US10280150, Cmpd No I-175 | US10550099, Compound I...)
Show SMILES COc1nc(N[C@@H](C)c2cc3cc(Cl)c(OC(C)C)cc3[nH]c2=O)ncc1C#N |r|
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n/an/a 4n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketogluta...

J Med Chem 62: 6575-6596 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00362
BindingDB Entry DOI: 10.7270/Q2VD72TR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50503280
PNG
(CHEMBL4469055 | US11311527, Cpd ID I-26 | US113762...)
Show SMILES C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)c(O[C@H](C)c3ccccn3)cc2[nH]c1=O |r|
Show InChI InChI=1S/C25H22ClN5O3/c1-14(29-21-8-7-17(13-27)31(3)25(21)33)18-10-16-11-19(26)23(12-22(16)30-24(18)32)34-15(2)20-6-4-5-9-28-20/h4-12,14-15,29H,1-3H3,(H,30,32)/t14-,15+/m0/s1
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FORMA Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Myc-DDK-tagged IDH1 R132C mutant using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrat...

J Med Chem 63: 1612-1623 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01423
BindingDB Entry DOI: 10.7270/Q2J106F7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50506480
PNG
(CHEMBL4437754 | US11311527, Cpd ID I-20 | US113762...)
Show SMILES COc1cc2[nH]c(=O)c(cc2cc1Cl)[C@H](C)Nc1ccc(C#N)n(C)c1=O |r|
Show InChI InChI=1S/C19H17ClN4O3/c1-10(22-15-5-4-12(9-21)24(2)19(15)26)13-6-11-7-14(20)17(27-3)8-16(11)23-18(13)25/h4-8,10,22H,1-3H3,(H,23,25)/t10-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



FORMA Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometr...

J Med Chem 63: 1612-1623 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01423
BindingDB Entry DOI: 10.7270/Q2J106F7
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279894
PNG
(US10028961, Compound 41 | US10172864, Compound 41 ...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1
Show InChI InChI=1S/C21H23F7N6/c22-19(23)8-4-12(5-9-19)29-17-32-16(14-2-1-3-15(31-14)21(26,27)28)33-18(34-17)30-13-6-10-20(24,25)11-7-13/h1-3,12-13H,4-11H2,(H2,29,30,32,33,34)
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM279957
PNG
(US10028961, Compound 110 | US10172864, Compound 11...)
Show SMILES CCC(Nc1nc(NC(CC)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1
Show InChI InChI=1S/C20H27ClN6/c1-3-14(12-8-9-12)23-19-25-18(16-6-5-7-17(21)22-16)26-20(27-19)24-15(4-2)13-10-11-13/h5-7,12-15H,3-4,8-11H2,1-2H3,(H2,23,24,25,26,27)
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Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant in glioma patient-derived human TS603 neurosphere cells assessed as reduction in 2-HG content using alpha-ketoglutara...

ACS Med Chem Lett 11: 101-107 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00509
BindingDB Entry DOI: 10.7270/Q28G8Q0N
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50279379
PNG
(CHEMBL4170686)
Show SMILES CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(cn2)-c2ccnc(c2)C(C)(C)C)n1 |r|
Show InChI InChI=1S/C26H32N6O2/c1-16(2)21-15-34-25(33)32(21)23-10-12-28-24(31-23)30-17(3)20-8-7-19(14-29-20)18-9-11-27-22(13-18)26(4,5)6/h7-14,16-17,21H,15H2,1-6H3,(H,28,30,31)/t17-,21+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis

ACS Med Chem Lett 8: 1105-1109 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00300
BindingDB Entry DOI: 10.7270/Q2K93B25
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM247707
PNG
(US10112931, Example 309 | US9434719, 309 | US96886...)
Show SMILES C[C@@H](O)[C@H]1COC(=O)N1c1cc(Cl)nc(N[C@@H](C)c2cn(cn2)-c2ccc(Cl)cc2)n1 |r|
Show InChI InChI=1S/C20H20Cl2N6O3/c1-11(15-8-27(10-23-15)14-5-3-13(21)4-6-14)24-19-25-17(22)7-18(26-19)28-16(12(2)29)9-31-20(28)30/h3-8,10-12,16,29H,9H2,1-2H3,(H,24,25,26)/t11-,12+,16+/m0/s1
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n/an/a 4.5n/an/an/an/a7.425



NOVARTIS AG

US Patent


Assay Description
The biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction ...

US Patent US9434719 (2016)


BindingDB Entry DOI: 10.7270/Q2QV3KFR
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM195601
PNG
(GSK321 | US11311527, Cpd ID GSK321 | US11376246, C...)
Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r|
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n/an/a 4.60n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) using alphaKG as substrate after 2 hrs by fluorescence assay

Bioorg Med Chem 25: 6379-6387 (2017)


Article DOI: 10.1016/j.bmc.2017.10.009
BindingDB Entry DOI: 10.7270/Q26M39CG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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