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Compile Data Set for Download or QSAR

Found 1419 hits of ic50 for UniProtKB: P48735   
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], mitochondrial


(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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n/an/a 3n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(Homo sapiens (Human))		BDBM279898
PNG
(US10028961, Compound 45 | US10172864, Compound 45 ...)
Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r|
Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(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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n/an/a 6n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) using alpha-KG as substrate after 90 mins in presence of NADPH by RF/MS analysis

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], mitochondrial


(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 IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(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 6n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) using alpha-KG as substrate after 90 mins in presence of NADPH by RF/MS analysis

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], mitochondrial


(Homo sapiens (Human))		BDBM50555776
PNG
(CHEMBL4753099)
Show SMILES FC(F)(F)c1cc2CCCCCCNc3nc(Nc(c2)c1)nc(n3)-c1cccc(n1)C(F)(F)F
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n/an/a 6.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(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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n/an/a 7n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(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 7n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q 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], mitochondrial


(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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n/an/a 8n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(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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n/an/a 9n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(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 IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(Homo sapiens (Human))		BDBM50503251
PNG
(AG-221 | Ag 221 | CC-90007 Free Base | Enasidenib ...)
Show SMILES CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
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n/an/a 9n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 residues) (unknown origin) homodimer expressed in Sf9 cells assessed as ...

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], mitochondrial


(Homo sapiens (Human))		BDBM50555769
PNG
(CHEMBL4787510)
Show SMILES CC1(C)CNc2nc(Nc3cc(CCCCO1)cc(c3)C(F)(F)F)nc(n2)-c1cccc(n1)C(F)(F)F
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n/an/a 9.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497335
PNG
(7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1
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US Patent
n/an/a 11.5n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555779
PNG
(CHEMBL4800354)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc2NCCOCCCCc3cc(Cl)cc(Nc(n2)n1)c3
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n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM279854
PNG
(US10028961, Compound 1 | US10172864, Compound 1 | ...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NCC2CC2)nc(NCC2CC2)n1
Show InChI InChI=1S/C17H19F3N6/c18-17(19,20)13-3-1-2-12(23-13)14-24-15(21-8-10-4-5-10)26-16(25-14)22-9-11-6-7-11/h1-3,10-11H,4-9H2,(H2,21,22,24,25,26)
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n/an/a 13n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 residues) (unknown origin) homodimer expressed in Sf9 cells assessed as ...

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], mitochondrial


(Homo sapiens (Human))		BDBM50555764
PNG
(CHEMBL4796025)
Show SMILES FC(F)(F)c1cc2C\C=C\CCCNc3nc(Nc(c2)c1)nc(n3)-c1cccc(n1)C(F)(F)F |t:8|
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n/an/a 14n/an/an/an/an/an/a


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Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(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 IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(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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n/an/a 14n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(Homo sapiens (Human))		BDBM310927
PNG
(N-cyclopropyl-2,2-difluoro-2-(4-(thiophen-3-yl)-3-...)
Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2-c2ccsc2)C(F)(F)C(=O)NC2CC2)c1
Show InChI InChI=1S/C23H18F5N3O2S/c24-22(25,20(32)29-16-5-6-16)14-4-7-18(13-8-9-34-12-13)19(11-14)31-21(33)30-17-3-1-2-15(10-17)23(26,27)28/h1-4,7-12,16H,5-6H2,(H,29,32)(H2,30,31,33)
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n/an/a 14.2n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...

US Patent US10155722 (2018)


BindingDB Entry DOI: 10.7270/Q2G162W2
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497337
PNG
(7-[[(1S)-1-[4-[2- Cyclopropyl-1-(4-prop-2- enoylpi...)
Show SMILES C[C@H](Nc1ncc2COC(=O)N(C)c2n1)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r|
Show InChI InChI=1S/C27H34N6O3/c1-4-24(34)33-13-11-32(12-14-33)23(15-19-5-6-19)21-9-7-20(8-10-21)18(2)29-26-28-16-22-17-36-27(35)31(3)25(22)30-26/h4,7-10,16,18-19,23H,1,5-6,11-15,17H2,2-3H3,(H,28,29,30)/t18-,23?/m0/s1
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n/an/a 15.6n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(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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n/an/a 16n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 residues) (unknown origin) homodimer expressed in Sf9 cells assessed as ...

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], mitochondrial


(Homo sapiens (Human))		BDBM50555768
PNG
(CHEMBL4754521)
Show SMILES CC(C)(CNc1nc(Nc2cccc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)OCC=C
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n/an/a 16n/an/an/an/an/an/a


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Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497348
PNG
(1-Ethyl-7-[[(1S)-1-[4-[3- methyl-1-(4-prop-2- enoy...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)C(CC(C)C)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H38N6O3/c1-6-25(35)33-14-12-32(13-15-33)24(16-19(3)4)22-10-8-21(9-11-22)20(5)30-27-29-17-23-18-37-28(36)34(7-2)26(23)31-27/h6,8-11,17,19-20,24H,1,7,12-16,18H2,2-5H3,(H,29,30,31)/t20-,24?/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555764
PNG
(CHEMBL4796025)
Show SMILES FC(F)(F)c1cc2C\C=C\CCCNc3nc(Nc(c2)c1)nc(n3)-c1cccc(n1)C(F)(F)F |t:8|
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n/an/a 17n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555755
PNG
(CHEMBL4786020)
Show SMILES FC(F)(F)c1cc2Nc3nc(NCCC\C=C/COc(c2)c1)nc(n3)-c1cccc(n1)C(F)(F)F |c:15|
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n/an/a 17n/an/an/an/an/an/a


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Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555770
PNG
(CHEMBL4762400)
Show SMILES CC1CNc2nc(Nc3cc(CCCCO1)cc(c3)C(F)(F)F)nc(n2)-c1cccc(n1)C(F)(F)F
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555775
PNG
(CHEMBL4753744)
Show SMILES FC(F)(F)c1cc2Nc3nc(NCC\C=C/COc(c2)c1)nc(n3)-c1cccc(n1)C(F)(F)F |c:14|
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n/an/a 18n/an/an/an/an/an/a


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Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50509551
PNG
(CHEMBL4448857)
Show SMILES CC(C)Nc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C18H15F6N7/c1-9(2)26-15-29-14(11-4-3-5-12(28-11)17(19,20)21)30-16(31-15)27-10-6-7-25-13(8-10)18(22,23)24/h3-9H,1-2H3,(H2,25,26,27,29,30,31)
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n/an/a 19n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 residues) (unknown origin) homodimer expressed in Sf9 cells assessed as ...

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], mitochondrial


(Homo sapiens (Human))		BDBM50555759
PNG
(CHEMBL4783076)
Show SMILES Fc1cc2CCCCOCCNc3nc(Nc(c1)c2)nc(n3)-c1cccc(n1)C(F)(F)F
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n/an/a 19n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555756
PNG
(CHEMBL4782070)
Show SMILES FC(F)(F)c1cc2CCCCCCCNc3nc(Nc(c2)c1)nc(n3)-c1cccc(n1)C(F)(F)F
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497353
PNG
(1-Ethyl-7-[[(1S)-1-[4- [(1R/S)-1-(4-prop-2- enoylp...)
Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1ncc2COC(=O)N(CC)c2n1 |r|
Show InChI InChI=1S/C26H34N6O3/c1-5-22(30-12-14-31(15-13-30)23(33)6-2)20-10-8-19(9-11-20)18(4)28-25-27-16-21-17-35-26(34)32(7-3)24(21)29-25/h6,8-11,16,18,22H,2,5,7,12-15,17H2,1,3-4H3,(H,27,28,29)/t18-,22?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(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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n/an/a 22n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of full-length C-terminal His6 tagged IDH2 R140Q mutant (1 to 452 residues) (unknown origin) homodimer expressed in Sf9 cells assessed as ...

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], mitochondrial


(Homo sapiens (Human))		BDBM280059
PNG
(US10028961, Compound 212 | US10172864, Compound 21...)
Show SMILES FC1(F)CCC(CC1)Nc1nc(NC2CCC(F)(F)CC2)nc(n1)-c1cccc(Cl)n1
Show InChI InChI=1S/C20H23ClF4N6/c21-15-3-1-2-14(28-15)16-29-17(26-12-4-8-19(22,23)9-5-12)31-18(30-16)27-13-6-10-20(24,25)11-7-13/h1-3,12-13H,4-11H2,(H2,26,27,29,30,31)
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n/an/a 22n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial


(Homo sapiens (Human))		BDBM50555766
PNG
(CHEMBL4746278)
Show SMILES Cc1cc2CCCCOCCNc3nc(Nc(c1)c2)nc(n3)-c1cccc(n1)C(F)(F)F
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n/an/a 22n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM279854
PNG
(US10028961, Compound 1 | US10172864, Compound 1 | ...)
Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NCC2CC2)nc(NCC2CC2)n1
Show InChI InChI=1S/C17H19F3N6/c18-17(19,20)13-3-1-2-12(23-13)14-24-15(21-8-10-4-5-10)26-16(25-14)22-9-11-6-7-11/h1-3,10-11H,4-9H2,(H2,21,22,24,25,26)
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n/an/a 22n/an/an/an/an/an/a



Agios Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...

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], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM50503254
PNG
(CHEMBL4550500 | US10745383, Example 1)
Show SMILES CCONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C17H13F6N7O/c1-2-31-30-15-28-13(10-4-3-5-11(26-10)16(18,19)20)27-14(29-15)25-9-6-7-24-12(8-9)17(21,22)23/h3-8H,2H2,1H3,(H2,24,25,27,28,29,30)
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n/an/a 22.4n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...

US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497348
PNG
(1-Ethyl-7-[[(1S)-1-[4-[3- methyl-1-(4-prop-2- enoy...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)C(CC(C)C)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H38N6O3/c1-6-25(35)33-14-12-32(13-15-33)24(16-19(3)4)22-10-8-21(9-11-22)20(5)30-27-29-17-23-18-37-28(36)34(7-2)26(23)31-27/h6,8-11,17,19-20,24H,1,7,12-16,18H2,2-5H3,(H,29,30,31)/t20-,24?/m0/s1
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n/an/a 22.4n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555772
PNG
(CHEMBL4756154)
Show SMILES CC(C)(O)CNc1nc(Nc2cccc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
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n/an/a 26n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497353
PNG
(1-Ethyl-7-[[(1S)-1-[4- [(1R/S)-1-(4-prop-2- enoylp...)
Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1ncc2COC(=O)N(CC)c2n1 |r|
Show InChI InChI=1S/C26H34N6O3/c1-5-22(30-12-14-31(15-13-30)23(33)6-2)20-10-8-19(9-11-20)18(4)28-25-27-16-21-17-35-26(34)32(7-3)24(21)29-25/h6,8-11,16,18,22H,2,5,7,12-15,17H2,1,3-4H3,(H,27,28,29)/t18-,22?/m0/s1
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n/an/a 26.3n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555765
PNG
(CHEMBL4756939)
Show SMILES CC1(C)CNc2nc(Nc3cc(OCCCO1)cc(c3)C(F)(F)F)nc(n2)-c1cccc(n1)C(F)(F)F
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497337
PNG
(7-[[(1S)-1-[4-[2- Cyclopropyl-1-(4-prop-2- enoylpi...)
Show SMILES C[C@H](Nc1ncc2COC(=O)N(C)c2n1)c1ccc(cc1)C(CC1CC1)N1CCN(CC1)C(=O)C=C |r|
Show InChI InChI=1S/C27H34N6O3/c1-4-24(34)33-13-11-32(12-14-33)23(15-19-5-6-19)21-9-7-20(8-10-21)18(2)29-26-28-16-22-17-36-27(35)31(3)25(22)30-26/h4,7-10,16,18-19,23H,1,5-6,11-15,17H2,2-3H3,(H,28,29,30)/t18-,23?/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM458488
PNG
(4-(isopropylamino)-6-(6-(trifluoromethyl)pyridin-2...)
Show SMILES CC(C)ONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C18H15F6N7O/c1-9(2)32-31-16-29-14(11-4-3-5-12(27-11)17(19,20)21)28-15(30-16)26-10-6-7-25-13(8-10)18(22,23)24/h3-9H,1-2H3,(H2,25,26,28,29,30,31)
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n/an/a 28.8n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...

US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM310935
PNG
(US10155722, Example 5)
Show SMILES FC(F)(F)c1cccc(NC(=O)Nc2cc(ccc2-c2ccsc2)C(F)(F)C(=O)NC2COC2)c1
Show InChI InChI=1S/C23H18F5N3O3S/c24-22(25,20(32)29-17-10-34-11-17)14-4-5-18(13-6-7-35-12-13)19(9-14)31-21(33)30-16-3-1-2-15(8-16)23(26,27)28/h1-9,12,17H,10-11H2,(H,29,32)(H2,30,31,33)
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n/an/a 29.5n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...

US Patent US10155722 (2018)


BindingDB Entry DOI: 10.7270/Q2G162W2
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555756
PNG
(CHEMBL4782070)
Show SMILES FC(F)(F)c1cc2CCCCCCCNc3nc(Nc(c2)c1)nc(n3)-c1cccc(n1)C(F)(F)F
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n/an/a 30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555782
PNG
(CHEMBL4750012)
Show SMILES Fc1cc2C\C=C/COCCNc3nc(Nc(c1)c2)nc(n3)-c1cccc(n1)C(F)(F)F |c:5|
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n/an/a 30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM50503278
PNG
(CHEMBL4456102 | US10745383, Example 3)
Show SMILES CC(C)(C)ONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H17F6N7O/c1-17(2,3)33-32-16-30-14(11-5-4-6-12(28-11)18(20,21)22)29-15(31-16)27-10-7-8-26-13(9-10)19(23,24)25/h4-9H,1-3H3,(H2,26,27,29,30,31,32)
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n/an/a 31.7n/an/an/an/an/an/a



Chia Tai Tianqing Pharmaceutical Group Co., Ltd.; Lianyungang Runzhong Pharmaceutical Co., Ltd.; Centaurus Biopharma Co., Ltd.

US Patent


Assay Description
The inhibitory activity of a compound against IDH2 (R172K, 40-end) was determined by the decrease of a helper factor NADPH. The test compound was pre...

US Patent US10745383 (2020)


BindingDB Entry DOI: 10.7270/Q2X06B3R
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50503278
PNG
(CHEMBL4456102 | US10745383, Example 3)
Show SMILES CC(C)(C)ONc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F
Show InChI InChI=1S/C19H17F6N7O/c1-17(2,3)33-32-16-30-14(11-5-4-6-12(28-11)18(20,21)22)29-15(31-16)27-10-7-8-26-13(9-10)19(23,24)25/h4-9H,1-3H3,(H2,26,27,29,30,31,32)
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n/an/a 32n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of IDH2 R172K mutant (40 to end residues) (unknown origin) using alpha-KG as substrate after 120 mins in presence of NADPH by resazurin-ba...

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], mitochondrial [40-452,R172K]


(Homo sapiens (Human))		BDBM497334
PNG
(7-[[(1S)-1-[4-[(1R)-2-Cyclopropyl-1-(4-prop-2-enoy...)
Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r|
Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24+/m0/s1
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n/an/a 32.8n/an/an/an/an/an/a



Eli Lilly and Company

US Patent


Assay Description
IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...

US Patent US11001596 (2021)


BindingDB Entry DOI: 10.7270/Q21V5J2Z
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial


(Homo sapiens (Human))		BDBM50555768
PNG
(CHEMBL4754521)
Show SMILES CC(C)(CNc1nc(Nc2cccc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)OCC=C
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n/an/a 33n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...

Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112491
BindingDB Entry DOI: 10.7270/Q2WS8XXX
More data for this
Ligand-Target Pair
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