BDBM279873 US10028961, Compound 20::US10172864, Compound 20

SMILES: C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1

InChI Key: InChIKey=YJZZCQZAKQBAMU-UONOGXRCSA-N

Data: 8 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 8 hits for monomerid = 279873   

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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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
IDH1 R132C (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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
IDH2(R140Q) (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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
IDH1 R132C (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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
IDH2(R140Q) (Homo sapiens (Human))	BDBM279873 (US10028961, Compound 20 | US10172864, Compound 20) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C22H23F3N6/c1-13(15-7-4-3-5-8-15)26-20-29-19(17-9-6-10-18(28-17)22(23,24)25)30-21(31-20)27-14(2)16-11-12-16/h3-10,13-14,16H,11-12H2,1-2H3,(H2,26,27,29,30,31)/t13-,14+/m0/s1	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