BDBM280009 US10028961, Compound 162::US10172864, Compound 162::US10946023, Compound 162

SMILES: CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F

InChI Key: InChIKey=AJDWHCKBPZAYQS-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 = 280009   

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
IDH1 R132H (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH1 R132C (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH2(R140Q) (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH1 R132H (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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 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
IDH1 R132H (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH2(R140Q) (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH2(R140Q) (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH1 R132H (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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 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 R132H (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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 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
IDH1 WT/IDH1 R132H (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH1 WT/IDH1 R132C (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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
IDH1 R132H (Homo sapiens (Human))	BDBM280009 (US10028961, Compound 162 | US10172864, Compound 16...) Show SMILES CC(C)(C)Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H17F3N8/c1-18(2,3)30-17-28-15(13-5-4-6-14(26-13)19(20,21)22)27-16(29-17)25-11-7-8-24-12(9-11)10-23/h4-9H,1-3H3,(H2,24,25,27,28,29,30)	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