Compile Data Set for Download or QSAR

Found 1070 hits Enz. Inhib. hit(s) with all data for entry = 586   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/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))	BDBM280038 (US10028961, Compound 191 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC3(C2)CC(F)(F)C3)nc(NC2CCC(F)(F)C2)n1 Show InChI InChI=1S/C21H21F7N6/c22-19(23)5-4-11(8-19)29-16-32-15(13-2-1-3-14(31-13)21(26,27)28)33-17(34-16)30-12-6-18(7-12)9-20(24,25)10-18/h1-3,11-12H,4-10H2,(H2,29,30,32,33,34)	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))	BDBM279854 (US10028961, Compound 1 | US10172864, Compound 1 | ...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NCC2CC2)nc(NCC2CC2)n1 Show InChI InChI=1S/C17H19F3N6/c18-17(19,20)13-3-1-2-12(23-13)14-24-15(21-8-10-4-5-10)26-16(25-14)22-9-11-6-7-11/h1-3,10-11H,4-9H2,(H2,21,22,24,25,26)	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))	BDBM279855 (US10028961, Compound 2 | US10172864, Compound 2 | ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB 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 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				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM279855 (US10028961, Compound 2 | US10172864, Compound 2 | ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB 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 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				3D Structure (crystal)
Isocitrate dehydrogenase [NADP], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM279855 (US10028961, Compound 2 | US10172864, Compound 2 | ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB 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))	BDBM280019 (US10028961, Compound 172 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1 |r| Show InChI InChI=1S/C20H15F8N7/c21-18(22)6-4-11(9-18)31-17-34-15(12-2-1-3-13(32-12)19(23,24)25)33-16(35-17)30-10-5-7-29-14(8-10)20(26,27)28/h1-3,5,7-8,11H,4,6,9H2,(H2,29,30,31,33,34,35)/t11-/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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280020 (US10028961, Compound 173 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C18H14F8N8/c19-16(20)4-1-10(8-16)29-14-30-13(28-9-2-5-27-12(7-9)18(24,25)26)31-15(32-14)34-6-3-11(33-34)17(21,22)23/h2-3,5-7,10H,1,4,8H2,(H2,27,28,29,30,31,32)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280021 (US10028961, Compound 174 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1 |r| Show InChI InChI=1S/C21H18F5N9/c1-27-19(6-7-19)15-10-12(3-8-28-15)29-16-31-17(30-13-2-5-20(22,23)11-13)33-18(32-16)35-9-4-14(34-35)21(24,25)26/h3-4,8-10,13H,2,5-7,11H2,(H2,28,29,30,31,32,33)/t13-/m0/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))	BDBM280021 (US10028961, Compound 174 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1 |r| Show InChI InChI=1S/C21H18F5N9/c1-27-19(6-7-19)15-10-12(3-8-28-15)29-16-31-17(30-13-2-5-20(22,23)11-13)33-18(32-16)35-9-4-14(34-35)21(24,25)26/h3-4,8-10,13H,2,5-7,11H2,(H2,28,29,30,31,32,33)/t13-/m0/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))	BDBM280022 (US10028961, Compound 175 | US10172864, Compound 17...) Show SMILES Fc1cc(Nc2nc(NCC3CC3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)[N+]#[C-] Show InChI InChI=1S/C20H15F4N7/c1-25-13-7-12(21)8-14(9-13)27-19-30-17(29-18(31-19)26-10-11-5-6-11)15-3-2-4-16(28-15)20(22,23)24/h2-4,7-9,11H,5-6,10H2,(H2,26,27,29,30,31)	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))	BDBM280022 (US10028961, Compound 175 | US10172864, Compound 17...) Show SMILES Fc1cc(Nc2nc(NCC3CC3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)[N+]#[C-] Show InChI InChI=1S/C20H15F4N7/c1-25-13-7-12(21)8-14(9-13)27-19-30-17(29-18(31-19)26-10-11-5-6-11)15-3-2-4-16(28-15)20(22,23)24/h2-4,7-9,11H,5-6,10H2,(H2,26,27,29,30,31)	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))	BDBM280023 (US10028961, Compound 176 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1 Show InChI InChI=1S/C19H22F7N7/c20-17(21)6-1-11(2-7-17)27-14-29-15(28-12-3-8-18(22,23)9-4-12)31-16(30-14)33-10-5-13(32-33)19(24,25)26/h5,10-12H,1-4,6-9H2,(H2,27,28,29,30,31)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280024 (US10028961, Compound 177 | US10172864, Compound 17...) Show SMILES CC(Nc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C16H11F9N8/c1-7(14(17,18)19)27-11-29-12(28-8-2-4-26-10(6-8)16(23,24)25)31-13(30-11)33-5-3-9(32-33)15(20,21)22/h2-7H,1H3,(H2,26,27,28,29,30,31)	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))	BDBM280024 (US10028961, Compound 177 | US10172864, Compound 17...) Show SMILES CC(Nc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C16H11F9N8/c1-7(14(17,18)19)27-11-29-12(28-8-2-4-26-10(6-8)16(23,24)25)31-13(30-11)33-5-3-9(32-33)15(20,21)22/h2-7H,1H3,(H2,26,27,28,29,30,31)	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))	BDBM280025 (US10028961, Compound 178 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C20H15F8N7/c21-18(22)6-4-11(9-18)31-17-34-15(12-2-1-3-13(32-12)19(23,24)25)33-16(35-17)30-10-5-7-29-14(8-10)20(26,27)28/h1-3,5,7-8,11H,4,6,9H2,(H2,29,30,31,33,34,35)	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))	BDBM280025 (US10028961, Compound 178 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C20H15F8N7/c21-18(22)6-4-11(9-18)31-17-34-15(12-2-1-3-13(32-12)19(23,24)25)33-16(35-17)30-10-5-7-29-14(8-10)20(26,27)28/h1-3,5,7-8,11H,4,6,9H2,(H2,29,30,31,33,34,35)	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))	BDBM280026 (US10028961, Compound 179 | US10172864, Compound 17...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C#N)n1 Show InChI InChI=1S/C18H14F5N9/c19-17(20)4-1-11(8-17)27-15-28-14(26-10-2-5-25-12(7-10)9-24)29-16(30-15)32-6-3-13(31-32)18(21,22)23/h2-3,5-7,11H,1,4,8H2,(H2,25,26,27,28,29,30)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280027 (US10028961, Compound 180 | US10172864, Compound 18...) Show SMILES CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r| Show InChI InChI=1S/C16H17ClF6N6/c1-3-9(15(18,19)20)25-13-27-12(8-6-5-7-11(17)24-8)28-14(29-13)26-10(4-2)16(21,22)23/h5-7,9-10H,3-4H2,1-2H3,(H2,25,26,27,28,29)/t9-,10-/m0/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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280028 (US10028961, Compound 181 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C#N)n1 Show InChI InChI=1S/C20H15F5N8/c21-19(22)6-4-12(9-19)29-18-32-16(14-2-1-3-15(30-14)20(23,24)25)31-17(33-18)28-11-5-7-27-13(8-11)10-26/h1-3,5,7-8,12H,4,6,9H2,(H2,27,28,29,31,32,33)	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] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280028 (US10028961, Compound 181 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C#N)n1 Show InChI InChI=1S/C20H15F5N8/c21-19(22)6-4-12(9-19)29-18-32-16(14-2-1-3-15(30-14)20(23,24)25)31-17(33-18)28-11-5-7-27-13(8-11)10-26/h1-3,5,7-8,12H,4,6,9H2,(H2,27,28,29,31,32,33)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280029 (US10028961, Compound 182 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2Cc3ccc(Cl)cc3C2)n1 Show InChI InChI=1S/C23H20ClF5N6/c24-14-5-4-12-9-16(10-13(12)8-14)31-21-34-19(17-2-1-3-18(32-17)23(27,28)29)33-20(35-21)30-15-6-7-22(25,26)11-15/h1-5,8,15-16H,6-7,9-11H2,(H2,30,31,33,34,35)	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))	BDBM280029 (US10028961, Compound 182 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2Cc3ccc(Cl)cc3C2)n1 Show InChI InChI=1S/C23H20ClF5N6/c24-14-5-4-12-9-16(10-13(12)8-14)31-21-34-19(17-2-1-3-18(32-17)23(27,28)29)33-20(35-21)30-15-6-7-22(25,26)11-15/h1-5,8,15-16H,6-7,9-11H2,(H2,30,31,33,34,35)	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))	BDBM280030 (US10028961, Compound 183 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1csc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1 Show InChI InChI=1S/C19H21F7N6S/c20-17(21)5-1-10(2-6-17)27-15-30-13(14-29-12(9-33-14)19(24,25)26)31-16(32-15)28-11-3-7-18(22,23)8-4-11/h9-11H,1-8H2,(H2,27,28,30,31,32)	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))	BDBM280030 (US10028961, Compound 183 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1csc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1 Show InChI InChI=1S/C19H21F7N6S/c20-17(21)5-1-10(2-6-17)27-15-30-13(14-29-12(9-33-14)19(24,25)26)31-16(32-15)28-11-3-7-18(22,23)8-4-11/h9-11H,1-8H2,(H2,27,28,30,31,32)	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))	BDBM280032 (US10028961, Compound 185 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 Show InChI InChI=1S/C21H18F5N9/c22-20(23)4-1-13(10-20)30-17-31-16(29-12-2-7-28-15(9-12)19(11-27)5-6-19)32-18(33-17)35-8-3-14(34-35)21(24,25)26/h2-3,7-9,13H,1,4-6,10H2,(H2,28,29,30,31,32,33)	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))	BDBM280032 (US10028961, Compound 185 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 Show InChI InChI=1S/C21H18F5N9/c22-20(23)4-1-13(10-20)30-17-31-16(29-12-2-7-28-15(9-12)19(11-27)5-6-19)32-18(33-17)35-8-3-14(34-35)21(24,25)26/h2-3,7-9,13H,1,4-6,10H2,(H2,28,29,30,31,32,33)	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))	BDBM280033 (US10028961, Compound 186 | US10172864, Compound 18...) Show SMILES FC(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1 Show InChI InChI=1S/C20H23F6N7/c21-15(22)13-9-27-10-14(30-13)16-31-17(28-11-1-5-19(23,24)6-2-11)33-18(32-16)29-12-3-7-20(25,26)8-4-12/h9-12,15H,1-8H2,(H2,28,29,31,32,33)	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))	BDBM280033 (US10028961, Compound 186 | US10172864, Compound 18...) Show SMILES FC(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1 Show InChI InChI=1S/C20H23F6N7/c21-15(22)13-9-27-10-14(30-13)16-31-17(28-11-1-5-19(23,24)6-2-11)33-18(32-16)29-12-3-7-20(25,26)8-4-12/h9-12,15H,1-8H2,(H2,28,29,31,32,33)	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))	BDBM280034 (US10028961, Compound 187 | US10172864, Compound 18...) Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C18H18F6N6/c1-16(19,20)12-4-2-3-11(27-12)13-28-14(25-9-5-17(21,22)6-9)30-15(29-13)26-10-7-18(23,24)8-10/h2-4,9-10H,5-8H2,1H3,(H2,25,26,28,29,30)	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] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280034 (US10028961, Compound 187 | US10172864, Compound 18...) Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C18H18F6N6/c1-16(19,20)12-4-2-3-11(27-12)13-28-14(25-9-5-17(21,22)6-9)30-15(29-13)26-10-7-18(23,24)8-10/h2-4,9-10H,5-8H2,1H3,(H2,25,26,28,29,30)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280035 (US10028961, Compound 188 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2Cc3cccnc3C2)n1 Show InChI InChI=1S/C22H20F5N7/c23-21(24)7-6-13(11-21)29-19-32-18(15-4-1-5-17(31-15)22(25,26)27)33-20(34-19)30-14-9-12-3-2-8-28-16(12)10-14/h1-5,8,13-14H,6-7,9-11H2,(H2,29,30,32,33,34)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280036 (US10028961, Compound 189 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1 Show InChI InChI=1S/C24H21F5N8/c1-30-22(10-11-22)18-13-15(7-12-31-18)33-21-36-19(16-3-2-4-17(34-16)24(27,28)29)35-20(37-21)32-14-5-8-23(25,26)9-6-14/h2-4,7,12-14H,5-6,8-11H2,(H2,31,32,33,35,36,37)	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] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280036 (US10028961, Compound 189 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1 Show InChI InChI=1S/C24H21F5N8/c1-30-22(10-11-22)18-13-15(7-12-31-18)33-21-36-19(16-3-2-4-17(34-16)24(27,28)29)35-20(37-21)32-14-5-8-23(25,26)9-6-14/h2-4,7,12-14H,5-6,8-11H2,(H2,31,32,33,35,36,37)	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))	BDBM280036 (US10028961, Compound 189 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1 Show InChI InChI=1S/C24H21F5N8/c1-30-22(10-11-22)18-13-15(7-12-31-18)33-21-36-19(16-3-2-4-17(34-16)24(27,28)29)35-20(37-21)32-14-5-8-23(25,26)9-6-14/h2-4,7,12-14H,5-6,8-11H2,(H2,31,32,33,35,36,37)	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))	BDBM280037 (US10028961, Compound 190 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C19H13F8N7/c20-17(21)7-10(8-17)30-16-33-14(11-2-1-3-12(31-11)18(22,23)24)32-15(34-16)29-9-4-5-28-13(6-9)19(25,26)27/h1-6,10H,7-8H2,(H2,28,29,30,32,33,34)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280039 (US10028961, Compound 192 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C21H17F8N7/c22-19(23)7-4-11(5-8-19)31-17-34-16(13-2-1-3-14(33-13)20(24,25)26)35-18(36-17)32-12-6-9-30-15(10-12)21(27,28)29/h1-3,6,9-11H,4-5,7-8H2,(H2,30,31,32,34,35,36)	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] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280039 (US10028961, Compound 192 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C21H17F8N7/c22-19(23)7-4-11(5-8-19)31-17-34-16(13-2-1-3-14(33-13)20(24,25)26)35-18(36-17)32-12-6-9-30-15(10-12)21(27,28)29/h1-3,6,9-11H,4-5,7-8H2,(H2,30,31,32,34,35,36)	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))	BDBM280039 (US10028961, Compound 192 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C21H17F8N7/c22-19(23)7-4-11(5-8-19)31-17-34-16(13-2-1-3-14(33-13)20(24,25)26)35-18(36-17)32-12-6-9-30-15(10-12)21(27,28)29/h1-3,6,9-11H,4-5,7-8H2,(H2,30,31,32,34,35,36)	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))	BDBM280040 (US10028961, Compound 193 | US10172864, Compound 19...) Show SMILES C[C@@H](Nc1nc(NC(C2CC2)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H25F3N6/c1-11(12-5-6-12)25-19-28-18(15-3-2-4-16(26-15)21(22,23)24)29-20(30-19)27-17(13-7-8-13)14-9-10-14/h2-4,11-14,17H,5-10H2,1H3,(H2,25,27,28,29,30)/t11-/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] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280040 (US10028961, Compound 193 | US10172864, Compound 19...) Show SMILES C[C@@H](Nc1nc(NC(C2CC2)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H25F3N6/c1-11(12-5-6-12)25-19-28-18(15-3-2-4-16(26-15)21(22,23)24)29-20(30-19)27-17(13-7-8-13)14-9-10-14/h2-4,11-14,17H,5-10H2,1H3,(H2,25,27,28,29,30)/t11-/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))	BDBM280040 (US10028961, Compound 193 | US10172864, Compound 19...) Show SMILES C[C@@H](Nc1nc(NC(C2CC2)C2CC2)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C21H25F3N6/c1-11(12-5-6-12)25-19-28-18(15-3-2-4-16(26-15)21(22,23)24)29-20(30-19)27-17(13-7-8-13)14-9-10-14/h2-4,11-14,17H,5-10H2,1H3,(H2,25,27,28,29,30)/t11-/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))	BDBM280041 (US10028961, Compound 194 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1nccc(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1 Show InChI InChI=1S/C18H18F7N7/c19-16(20)4-1-9(7-16)27-14-30-12(11-3-6-26-13(29-11)18(23,24)25)31-15(32-14)28-10-2-5-17(21,22)8-10/h3,6,9-10H,1-2,4-5,7-8H2,(H2,27,28,30,31,32)	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280042 (US10028961, Compound 195 | US10172864, Compound 19...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2nc(F)ccc2F)c1 Show InChI InChI=1S/C18H12F6N6/c19-8-3-9(20)5-10(4-8)25-16-28-15(14-12(21)1-2-13(22)27-14)29-17(30-16)26-11-6-18(23,24)7-11/h1-5,11H,6-7H2,(H2,25,26,28,29,30)	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))	BDBM280042 (US10028961, Compound 195 | US10172864, Compound 19...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2nc(F)ccc2F)c1 Show InChI InChI=1S/C18H12F6N6/c19-8-3-9(20)5-10(4-8)25-16-28-15(14-12(21)1-2-13(22)27-14)29-17(30-16)26-11-6-18(23,24)7-11/h1-5,11H,6-7H2,(H2,25,26,28,29,30)	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))	BDBM280043 (US10028961, Compound 196 | US10172864, Compound 19...) Show SMILES CC[C@@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r| Show InChI InChI=1S/C16H17ClF6N6/c1-3-9(15(18,19)20)25-13-27-12(8-6-5-7-11(17)24-8)28-14(29-13)26-10(4-2)16(21,22)23/h5-7,9-10H,3-4H2,1-2H3,(H2,25,26,27,28,29)/t9-,10+	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))	BDBM280044 (US10028961, Compound 197 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C17H12F8N8/c18-15(19)6-9(7-15)28-13-29-12(27-8-1-3-26-11(5-8)17(23,24)25)30-14(31-13)33-4-2-10(32-33)16(20,21)22/h1-5,9H,6-7H2,(H2,26,27,28,29,30,31)	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))	BDBM280045 (US10028961, Compound 198 | US10172864, Compound 19...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)F)C1CC1 |r| Show InChI InChI=1S/C19H24F2N6/c1-10(12-6-7-12)22-18-25-17(15-5-3-4-14(24-15)16(20)21)26-19(27-18)23-11(2)13-8-9-13/h3-5,10-13,16H,6-9H2,1-2H3,(H2,22,23,25,26,27)/t10-,11-/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))	BDBM280045 (US10028961, Compound 198 | US10172864, Compound 19...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(n1)C(F)F)C1CC1 |r| Show InChI InChI=1S/C19H24F2N6/c1-10(12-6-7-12)22-18-25-17(15-5-3-4-14(24-15)16(20)21)26-19(27-18)23-11(2)13-8-9-13/h3-5,10-13,16H,6-9H2,1-2H3,(H2,22,23,25,26,27)/t10-,11-/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))	BDBM280046 (US10028961, Compound 199 | US10172864, Compound 19...) Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F |r,wU:9.12,7.7,(9.46,.32,;8.13,-.45,;8.13,-1.99,;6.8,-2.76,;5.46,-1.99,;5.46,-.45,;6.8,.32,;4.13,-2.76,;2.64,-2.36,;2.24,-3.85,;3.73,-4.25,;.91,-4.62,;-.43,-3.85,;-1.76,-4.62,;-3.09,-3.85,;-4.43,-4.62,;-5.76,-3.85,;-5.76,-2.31,;-7.22,-1.83,;-8.13,-3.08,;-9.46,-2.31,;-9.46,-3.85,;-7.22,-4.33,;-3.09,-2.31,;-1.76,-1.54,;-.43,-2.31,;-1.76,,;-3.09,.77,;-3.09,2.31,;-1.76,3.08,;-.43,2.31,;-.43,.77,;.91,3.08,;2.24,2.31,;.91,4.62,;2.24,3.85,)| Show InChI InChI=1S/C24H22F6N6/c25-15-6-4-13(5-7-15)14-10-17(11-14)32-22-35-20(18-2-1-3-19(33-18)24(28,29)30)34-21(36-22)31-16-8-9-23(26,27)12-16/h1-7,14,16-17H,8-12H2,(H2,31,32,34,35,36)/t14-,16?,17+	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] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280046 (US10028961, Compound 199 | US10172864, Compound 19...) Show SMILES Fc1ccc(cc1)[C@@H]1C[C@@H](C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F |r,wU:9.12,7.7,(9.46,.32,;8.13,-.45,;8.13,-1.99,;6.8,-2.76,;5.46,-1.99,;5.46,-.45,;6.8,.32,;4.13,-2.76,;2.64,-2.36,;2.24,-3.85,;3.73,-4.25,;.91,-4.62,;-.43,-3.85,;-1.76,-4.62,;-3.09,-3.85,;-4.43,-4.62,;-5.76,-3.85,;-5.76,-2.31,;-7.22,-1.83,;-8.13,-3.08,;-9.46,-2.31,;-9.46,-3.85,;-7.22,-4.33,;-3.09,-2.31,;-1.76,-1.54,;-.43,-2.31,;-1.76,,;-3.09,.77,;-3.09,2.31,;-1.76,3.08,;-.43,2.31,;-.43,.77,;.91,3.08,;2.24,2.31,;.91,4.62,;2.24,3.85,)| Show InChI InChI=1S/C24H22F6N6/c25-15-6-4-13(5-7-15)14-10-17(11-14)32-22-35-20(18-2-1-3-19(33-18)24(28,29)30)34-21(36-22)31-16-8-9-23(26,27)12-16/h1-7,14,16-17H,8-12H2,(H2,31,32,34,35,36)/t14-,16?,17+	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

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