BDBM50503251 AG-221::Ag 221::CC-90007 Free Base::Enasidenib::US10946023, Compound 288

SMILES CC(C)(O)CNc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F

InChI Key InChIKey=DYLUUSLLRIQKOE-UHFFFAOYSA-N

Data  18 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50503251   

TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 340nMAssay Description:Inhibition of wild type IDH2 (unknown origin)More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 2.00E+4nMAssay Description:Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 262nMAssay Description:Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by by d...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP] cytoplasmic(Homo sapiens (Human))
Agios Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 4.95E+3nMAssay Description:Inhibition of full length C-terminal His8 tagged IDH1 R132H mutant (1 to 414 residues) (unknown origin) homodimer expressed in Escherichia coli BE3 c...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 9nMAssay 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 ...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP] cytoplasmic(Homo sapiens (Human))
Agios Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of IDH1 R132C mutant (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetIsocitrate dehydrogenase [NADP] cytoplasmic(Homo sapiens (Human))
Agios Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of wild type IDH1 (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetIsocitrate dehydrogenase [NADP] cytoplasmic(Homo sapiens (Human))
Agios Pharmaceuticals, Inc.

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of IDH1 R132H mutant (unknown origin)More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 310nMAssay Description:Inhibition of IDH2 R140Q mutant (unknown origin)More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 1.00E+5nMAssay Description:Inhibition of wild type IDH2 (unknown origin)More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 1.08E+3nMAssay Description:Inhibition of IDH2 R172K mutant (unknown origin)More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP] cytoplasmic [R132H](Homo sapiens (Human))
Agios Pharmaceuticals, Inc.

US Patent
LigandPNGBDBM50503251(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)
Affinity DataIC50: 550nMAssay Description:In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial [R140Q](Homo sapiens (Human))
Agios Pharmaceuticals, Inc.

US Patent
LigandPNGBDBM50503251(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)
Affinity DataIC50: 550nMAssay Description:Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 36nMAssay Description:Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 124nMAssay Description:Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 269nMAssay Description:Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 319nMAssay Description:Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincub...More data for this Ligand-Target Pair
TargetIsocitrate dehydrogenase [NADP], mitochondrial(Homo sapiens (Human))
China Pharmaceutical University

Curated by ChEMBL
LigandPNGBDBM50503251(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)
Affinity DataIC50: 362nMAssay Description:Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assayMore data for this Ligand-Target Pair