BDBM280017 US10028961, Compound 170::US10172864, Compound 170::US10946023, Compound 170

SMILES: FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1

InChI Key: InChIKey=PFVOIDGYPOBGID-UHFFFAOYSA-N

Data: 12 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 280017   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Isocitrate dehydrogenase [NADP] cytoplasmic [1-141,R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	6.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay 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...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	6.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay 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...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [1-141,R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [1-141,R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay 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...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...				US Patent US10946023 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description Compounds are assayed for IDH2 R140Q inhibitory activity through a cofactor depletion assay. Compounds are preincubated with enzyme, then the reactio...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [1-141,R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [1-141,R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10946023 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [1-141,R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay 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...				US Patent US10946023 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay 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...				US Patent US10946023 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [1-141,R132H] (Homo sapiens (Human))	BDBM280017 (US10028961, Compound 170 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1nc(cs1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C15H13F7N6S/c16-13(17)1-6(2-13)23-11-26-9(8-5-29-10(25-8)15(20,21)22)27-12(28-11)24-7-3-14(18,19)4-7/h5-7H,1-4H2,(H2,23,24,26,27,28)	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay 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...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair