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SMILES: FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1

InChI Key: InChIKey=XGRJPWINIPKAGC-CYBMUJFWSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 280220   

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))	BDBM280220 (US10028961, Compound 378 | US10946023, Compound 37...) Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 |r| Show InChI InChI=1S/C22H18F5N9/c23-21(24)3-1-13(8-21)32-19-35-17(14-9-29-10-16(33-14)22(25,26)27)34-18(36-19)31-12-2-6-30-15(7-12)20(11-28)4-5-20/h2,6-7,9-10,13H,1,3-5,8H2,(H2,30,31,32,34,35,36)/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	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))	BDBM280220 (US10028961, Compound 378 | US10946023, Compound 37...) Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 |r| Show InChI InChI=1S/C22H18F5N9/c23-21(24)3-1-13(8-21)32-19-35-17(14-9-29-10-16(33-14)22(25,26)27)34-18(36-19)31-12-2-6-30-15(7-12)20(11-28)4-5-20/h2,6-7,9-10,13H,1,3-5,8H2,(H2,30,31,32,34,35,36)/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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280220 (US10028961, Compound 378 | US10946023, Compound 37...) Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 |r| Show InChI InChI=1S/C22H18F5N9/c23-21(24)3-1-13(8-21)32-19-35-17(14-9-29-10-16(33-14)22(25,26)27)34-18(36-19)31-12-2-6-30-15(7-12)20(11-28)4-5-20/h2,6-7,9-10,13H,1,3-5,8H2,(H2,30,31,32,34,35,36)/t13-/m1/s1	PDB UniProtKB/SwissProt 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], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280220 (US10028961, Compound 378 | US10946023, Compound 37...) Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 |r| Show InChI InChI=1S/C22H18F5N9/c23-21(24)3-1-13(8-21)32-19-35-17(14-9-29-10-16(33-14)22(25,26)27)34-18(36-19)31-12-2-6-30-15(7-12)20(11-28)4-5-20/h2,6-7,9-10,13H,1,3-5,8H2,(H2,30,31,32,34,35,36)/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