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Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'straley' and Initial = 'k'   
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))		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 0.25n/an/an/an/an/an/a



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))		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))		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))		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))		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))		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], 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] 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))		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))		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], 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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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] 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))		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 wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) after 16 hrs in presence of NADPH by diaphorase/resazurin coupled fluores...

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))		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 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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], 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] cytoplasmic


(Homo sapiens (Human))		BDBM50465388
PNG
(CHEMBL4292864)
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)c1nccc(n1)C#N |r|
Show InChI InChI=1S/C29H23ClF4N6O4/c30-22-4-2-1-3-21(22)25(26(43)37-18-12-29(33,34)13-18)39(19-8-15(31)7-16(32)9-19)24(42)11-20-10-23(41)27(44)40(20)28-36-6-5-17(14-35)38-28/h1-9,18,20,23,25,41H,10-13H2,(H,37,43)/t20-,23-,25-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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))		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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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], 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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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] 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 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))		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 R132G mutant (unknown origin)

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], 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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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] 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 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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], 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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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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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] 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 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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))		BDBM50465389
PNG
(CHEMBL4282267)
Show SMILES NS(=O)(=O)c1cc(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/C30H26ClF3N6O5S/c31-24-4-2-1-3-23(24)28(29(43)38-19-14-30(33,34)15-19)40(21-10-18(32)11-22(12-21)46(36,44)45)27(42)13-20-5-6-26(41)39(20)25-9-17(16-35)7-8-37-25/h1-4,7-12,19-20,28H,5-6,13-15H2,(H,38,43)(H2,36,44,45)/t20-,28-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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))		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 R132S mutant in human HCCC-9810 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))		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 wild type IDH1/IDH1 R132H mutant heterodimer (unknown origin) after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluore...

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))		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 R132S mutant (unknown origin)

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))		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 (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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], 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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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] 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 R132C mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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))		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 R132L mutant (unknown origin)

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))		BDBM50465389
PNG
(CHEMBL4282267)
Show SMILES NS(=O)(=O)c1cc(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/C30H26ClF3N6O5S/c31-24-4-2-1-3-23(24)28(29(43)38-19-14-30(33,34)15-19)40(21-10-18(32)11-22(12-21)46(36,44)45)27(42)13-20-5-6-26(41)39(20)25-9-17(16-35)7-8-37-25/h1-4,7-12,19-20,28H,5-6,13-15H2,(H,38,43)(H2,36,44,45)/t20-,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], 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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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))		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 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] 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 R132C mutant in human COR-L105 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], 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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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))		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] 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 (unknown origin) expressed in human U87MG cells assessed as reduction in 2-hydroxyglutarate production by LC-MS/MS an...

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], 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 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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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))		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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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] 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 wild type IDH1 (unknown origin) using DL-isocitrate as substrate after 16 hrs in presence of NADPH by diaphorase/resazurin coupled fluo...

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 [R132C]


(Homo sapiens (Human))		BDBM228659
PNG
((+)-2-(2-(1H-Benzo[d]imidazol-1-yl)-N-(3-fluorophe...)
Show SMILES Cc1ccccc1[C@@H](N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 |r|
Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)/t28-/m1/s1
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National Institutes of Health



Assay Description
The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...

J Biol Chem 289: 13717-25 (2014)


Article DOI: 10.1074/jbc.M113.511030
BindingDB Entry DOI: 10.7270/Q2513X35
More data for this
Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))		BDBM50465391
PNG
(CHEMBL4277931)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCCN1c1ncccn1 |r|
Show InChI InChI=1S/C28H27ClF3N5O2/c29-23-10-2-1-9-22(23)25(26(39)35-19-16-28(31,32)17-19)37(21-7-3-6-18(30)14-21)24(38)15-20-8-4-13-36(20)27-33-11-5-12-34-27/h1-3,5-7,9-12,14,19-20,25H,4,8,13,15-17H2,(H,35,39)/t20-,25-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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))		BDBM50465393
PNG
(CHEMBL4281172)
Show SMILES Fc1cccc(c1)N([C@H](C(=O)NC1CC(F)(F)C1)c1ccccc1Cl)C(=O)C[C@@H]1CCC(=O)N1c1cc(F)ccn1 |r|
Show InChI InChI=1S/C29H25ClF4N4O3/c30-23-7-2-1-6-22(23)27(28(41)36-19-15-29(33,34)16-19)38(20-5-3-4-17(31)12-20)26(40)14-21-8-9-25(39)37(21)24-13-18(32)10-11-35-24/h1-7,10-13,19,21,27H,8-9,14-16H2,(H,36,41)/t21-,27-/m0/s1
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Agios Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaph...

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
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