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SMILES: C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1

InChI Key: InChIKey=IUYXTIDKXVUWDD-CYBMUJFWSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 279874   

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 [R132H] (Homo sapiens (Human))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...				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))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt 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 [R132H] (Homo sapiens (Human))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	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], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt 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))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt 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 [R132H] (Homo sapiens (Human))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	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 [R132C] (Homo sapiens (Human))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+3	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 [R132C] (Homo sapiens (Human))	BDBM279874 (US10028961, Compound 21 | US10172864, Compound 21 ...) Show SMILES C[C@@H](Nc1nc(NCc2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H21F3N6/c1-13(15-10-11-15)26-20-29-18(16-8-5-9-17(27-16)21(22,23)24)28-19(30-20)25-12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H2,25,26,28,29,30)/t13-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1.00E+3	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