Compile Data Set for Download or QSAR

Found 1070 hits Enz. Inhib. hit(s) with all data for entry = 1305   

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))	BDBM280263 (US10028961, Compound 335 | US10172864, Compound 33...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C15H13F9N6/c1-6(13(16,17)18)25-11-28-10(8-4-3-5-9(27-8)15(22,23)24)29-12(30-11)26-7(2)14(19,20)21/h3-7H,1-2H3,(H2,25,26,28,29,30)/t6-,7-/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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279950 (US10028961, Compound 103 | US10172864, Compound 10...) Show SMILES CCC(Nc1nc(NC(CC)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F 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)	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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280188 (US10028961, Compound 346 | US10172864, Compound 34...) Show SMILES CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C17H17F9N6/c1-3-9(15(18,19)20)28-13-30-12(8-6-5-7-11(27-8)17(24,25)26)31-14(32-13)29-10(4-2)16(21,22)23/h5-7,9-10H,3-4H2,1-2H3,(H2,28,29,30,31,32)/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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM316392 (US10172864, Compound 349) Show SMILES C[C@H](Nc1nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C19H15F6N9/c1-10(18(20,21)22)28-14-30-15(29-11-3-7-27-13(9-11)17(26-2)5-6-17)32-16(31-14)34-8-4-12(33-34)19(23,24)25/h3-4,7-10H,5-6H2,1H3,(H2,27,28,29,30,31,32)/t10-/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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280194 (US10028961, Compound 352 | US10172864, Compound 35...) Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C2(CC2)C#N)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C21H16F6N8/c1-11(20(22,23)24)30-17-33-16(13-3-2-4-14(32-13)21(25,26)27)34-18(35-17)31-12-5-8-29-15(9-12)19(10-28)6-7-19/h2-5,8-9,11H,6-7H2,1H3,(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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280197 (US10028961, Compound 355 | US10172864, Compound 35...) Show SMILES CC(F)(F)c1cc(Nc2nc(N[C@@H]3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)ccn1 |r| Show InChI InChI=1S/C21H18F7N7/c1-19(22,23)15-9-11(6-8-29-15)30-17-33-16(13-3-2-4-14(32-13)21(26,27)28)34-18(35-17)31-12-5-7-20(24,25)10-12/h2-4,6,8-9,12H,5,7,10H2,1H3,(H2,29,30,31,33,34,35)/t12-/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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280200 (US10028961, Compound 358 | US10172864, Compound 35...) Show SMILES CC(F)(F)c1cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)ccn1 Show InChI InChI=1S/C20H16F7N7/c1-18(21,22)14-7-10(5-6-28-14)29-16-32-15(12-3-2-4-13(31-12)20(25,26)27)33-17(34-16)30-11-8-19(23,24)9-11/h2-7,11H,8-9H2,1H3,(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	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
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	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], mitochondrial [R140Q] (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	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], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280031 (US10028961, Compound 184 | US10172864, Compound 18...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(C2)c2ccccc2)nc(NC2CCC(F)(F)C2)n1 Show InChI InChI=1S/C25H25F5N6/c26-24(27)12-11-18(14-24)32-23-35-21(19-7-4-8-20(33-19)25(28,29)30)34-22(36-23)31-17-10-9-16(13-17)15-5-2-1-3-6-15/h1-8,16-18H,9-14H2,(H2,31,32,34,35,36)	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	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], mitochondrial [R140Q] (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	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], 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	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], 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	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], 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	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], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280048 (US10028961, Compound 201 | US10172864, Compound 20...) Show SMILES CC(Nc1nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C19H15F6N9/c1-10(18(20,21)22)28-14-30-15(29-11-3-7-27-13(9-11)17(26-2)5-6-17)32-16(31-14)34-8-4-12(33-34)19(23,24)25/h3-4,7-10H,5-6H2,1H3,(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	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], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280051 (US10028961, Compound 204 | US10172864, Compound 20...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C#N)n1 Show InChI InChI=1S/C21H17F5N8/c22-20(23)7-4-12(5-8-20)29-18-32-17(15-2-1-3-16(31-15)21(24,25)26)33-19(34-18)30-13-6-9-28-14(10-13)11-27/h1-3,6,9-10,12H,4-5,7-8H2,(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	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], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280054 (US10028961, Compound 207 | US10172864, Compound 20...) Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C16H11F6N9/c1-8(15(17,18)19)25-12-27-13(26-9-2-4-24-10(6-9)7-23)29-14(28-12)31-5-3-11(30-31)16(20,21)22/h2-6,8H,1H3,(H2,24,25,26,27,28,29)/t8-/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], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM280058 (US10028961, Compound 211 | US10172864, Compound 21...) Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 Show InChI InChI=1S/C25H24F4N8/c1-23(26,27)18-4-2-3-17(34-18)20-35-21(32-15-5-8-25(28,29)9-6-15)37-22(36-20)33-16-7-12-31-19(13-16)24(14-30)10-11-24/h2-4,7,12-13,15H,5-6,8-11H2,1H3,(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	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 [R132C] (Homo sapiens (Human))	BDBM279953 (US10028961, Compound 106 | US10172864, Compound 10...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(n2)-n2ccc(n2)C(F)(F)F)c1 Show InChI InChI=1S/C17H12F7N7/c18-8-3-9(19)5-10(4-8)25-13-27-14(26-11-6-16(20,21)7-11)29-15(28-13)31-2-1-12(30-31)17(22,23)24/h1-5,11H,6-7H2,(H2,25,26,27,28,29)	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 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] 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	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				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280251 (US10028961, Compound 410 | US10172864, Compound 41...) Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(N[C@@H]2CCC(F)(F)C2)n1 |r| Show InChI InChI=1S/C18H18F7N7/c19-16(20)3-1-9(5-16)27-14-30-13(11-7-26-8-12(29-11)18(23,24)25)31-15(32-14)28-10-2-4-17(21,22)6-10/h7-10H,1-6H2,(H2,27,28,30,31,32)/t9-,10-/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 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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280065 (US10028961, Compound 218 | US10172864, Compound 21...) Show SMILES CC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(NC2CCC(F)(F)CC2)n1 Show InChI InChI=1S/C22H26F6N6/c1-20(23,24)16-4-2-3-15(31-16)17-32-18(29-13-5-9-21(25,26)10-6-13)34-19(33-17)30-14-7-11-22(27,28)12-8-14/h2-4,13-14H,5-12H2,1H3,(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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279965 (US10028961, Compound 118 | US10172864, Compound 11...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(N[C@H]2CCC(F)(F)C2)n1 |r| Show InChI InChI=1S/C19H19F7N6/c20-17(21)6-4-10(8-17)27-15-30-14(12-2-1-3-13(29-12)19(24,25)26)31-16(32-15)28-11-5-7-18(22,23)9-11/h1-3,10-11H,4-9H2,(H2,27,28,30,31,32)/t10-,11-/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	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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279909 (US10028961, Compound 56 | US10172864, Compound 56 ...) Show SMILES CS(=O)(=O)N1CCC(C1)Nc1nc(NC2CCC(F)(F)C2)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C19H22F5N7O2S/c1-34(32,33)31-8-6-12(10-31)26-17-29-15(13-3-2-4-14(27-13)19(22,23)24)28-16(30-17)25-11-5-7-18(20,21)9-11/h2-4,11-12H,5-10H2,1H3,(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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280208 (US10028961, Compound 366 | US10172864, Compound 36...) Show SMILES CC(F)(F)c1cncc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C17H17F6N7/c1-15(18,19)11-7-24-6-10(27-11)12-28-13(25-8-2-16(20,21)3-8)30-14(29-12)26-9-4-17(22,23)5-9/h6-9H,2-5H2,1H3,(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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280234 (US10028961, Compound 392 | US10172864, Compound 39...) Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C19H15F6N9/c1-10(18(20,21)22)28-14-30-15(29-11-3-7-27-13(9-11)17(26-2)5-6-17)32-16(31-14)34-8-4-12(33-34)19(23,24)25/h3-4,7-10H,5-6H2,1H3,(H2,27,28,29,30,31,32)/t10-/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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279983 (US10028961, Compound 136 | US10172864, Compound 13...) Show SMILES C[C@@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r| Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase 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
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	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
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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280210 (US10028961, Compound 368 | US10172864, Compound 36...) Show SMILES Fc1cc(F)cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(n2)-c2cncc(n2)C(F)(F)F)c1 |r| Show InChI InChI=1S/C19H14F7N7/c20-9-3-10(21)5-12(4-9)29-17-32-15(13-7-27-8-14(30-13)19(24,25)26)31-16(33-17)28-11-1-2-18(22,23)6-11/h3-5,7-8,11H,1-2,6H2,(H2,28,29,31,32,33)/t11-/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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280213 (US10028961, Compound 371 | US10172864, Compound 37...) Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)-c2ccc(F)cc2)nc(n1)-c1cccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H16F7N7/c1-12(22(25,26)27)32-20-35-19(16-3-2-4-18(34-16)23(28,29)30)36-21(37-20)33-15-9-10-31-17(11-15)13-5-7-14(24)8-6-13/h2-12H,1H3,(H2,31,32,33,35,36,37)/t12-/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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279971 (US10028961, Compound 124 | US10172864, Compound 12...) Show SMILES Fc1cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2cccc(n2)C(F)(F)F)cc(c1)C#N Show InChI InChI=1S/C21H15F6N7/c22-12-6-11(10-28)7-14(8-12)30-19-33-17(15-2-1-3-16(31-15)21(25,26)27)32-18(34-19)29-13-4-5-20(23,24)9-13/h1-3,6-8,13H,4-5,9H2,(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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280228 (US10028961, Compound 386 | US10172864, Compound 38...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)-c1cncc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C14H12F9N7/c1-5(12(15,16)17)25-10-28-9(7-3-24-4-8(27-7)14(21,22)23)29-11(30-10)26-6(2)13(18,19)20/h3-6H,1-2H3,(H2,25,26,28,29,30)/t5-,6-/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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280231 (US10028961, Compound 389 | US10172864, Compound 38...) Show SMILES FC(F)(F)c1cncc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C20H16F8N8/c21-18(22)4-1-10(2-5-18)31-16-34-15(12-8-29-9-14(33-12)20(26,27)28)35-17(36-16)32-11-3-6-30-13(7-11)19(23,24)25/h3,6-10H,1-2,4-5H2,(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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280233 (US10028961, Compound 391 | US10172864, Compound 39...) Show SMILES FC(F)(F)c1cncc(n1)-c1nc(N[C@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C(F)(F)F)n1 |r| Show InChI InChI=1S/C19H14F8N8/c20-17(21)3-1-10(6-17)31-16-34-14(11-7-28-8-13(32-11)19(25,26)27)33-15(35-16)30-9-2-4-29-12(5-9)18(22,23)24/h2,4-5,7-8,10H,1,3,6H2,(H2,29,30,31,33,34,35)/t10-/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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280241 (US10028961, Compound 400 | US10172864, Compound 40...) Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C(F)(F)F)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F |r| 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)/t7-/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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279986 (US10028961, Compound 139 | US10172864, Compound 13...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)C3)nc(n2)-c2nc(F)ccc2F)c1 Show InChI InChI=1S/C19H14F6N6/c20-9-5-10(21)7-12(6-9)27-18-30-16(15-13(22)1-2-14(23)28-15)29-17(31-18)26-11-3-4-19(24,25)8-11/h1-2,5-7,11H,3-4,8H2,(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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279989 (US10028961, Compound 142 | US10172864, Compound 14...) Show SMILES C[C@H](Nc1nc(N[C@@H](C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F |r| Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279992 (US10028961, Compound 145 | US10172864, Compound 14...) Show SMILES FC(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(NC2CC(F)(F)C2)n1 Show InChI InChI=1S/C17H16F6N6/c18-12(19)10-2-1-3-11(26-10)13-27-14(24-8-4-16(20,21)5-8)29-15(28-13)25-9-6-17(22,23)7-9/h1-3,8-9,12H,4-7H2,(H2,24,25,27,28,29)	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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279993 (US10028961, Compound 146 | US10172864, Compound 14...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CCC(F)(F)C2)nc(NC2CCC(F)(F)C2)n1 Show InChI InChI=1S/C17H18F7N7/c18-15(19)4-1-9(7-15)25-12-27-13(26-10-2-5-16(20,21)8-10)29-14(28-12)31-6-3-11(30-31)17(22,23)24/h3,6,9-10H,1-2,4-5,7-8H2,(H2,25,26,27,28,29)	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 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
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	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
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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280054 (US10028961, Compound 207 | US10172864, Compound 20...) Show SMILES C[C@@H](Nc1nc(Nc2ccnc(c2)C#N)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C16H11F6N9/c1-8(15(17,18)19)25-12-27-13(26-9-2-4-24-10(6-9)7-23)29-14(28-12)31-5-3-11(30-31)16(20,21)22/h2-6,8H,1H3,(H2,24,25,26,27,28,29)/t8-/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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280057 (US10028961, Compound 210 | US10172864, Compound 21...) Show SMILES FC(F)(F)c1ccn(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C#N)n1 Show InChI InChI=1S/C17H12F5N9/c18-16(19)6-11(7-16)26-14-27-13(25-9-1-3-24-10(5-9)8-23)28-15(29-14)31-4-2-12(30-31)17(20,21)22/h1-5,11H,6-7H2,(H2,24,25,26,27,28,29)	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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280060 (US10028961, Compound 213 | US10172864, Compound 21...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC(F)(F)C2)nc(Nc2ccnc(c2)C#N)n1 Show InChI InChI=1S/C19H13F5N8/c20-18(21)7-12(8-18)28-17-31-15(13-2-1-3-14(29-13)19(22,23)24)30-16(32-17)27-10-4-5-26-11(6-10)9-25/h1-6,12H,7-8H2,(H2,26,27,28,30,31,32)	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	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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM280076 (US10028961, Compound 229 | US10172864, Compound 22...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CC3(C2)CC(F)(F)C3)nc(Nc2ccnc(c2)C2(CC2)[N+]#[C-])n1 Show InChI InChI=1S/C25H21F5N8/c1-31-23(6-7-23)18-9-14(5-8-32-18)33-20-36-19(16-3-2-4-17(35-16)25(28,29)30)37-21(38-20)34-15-10-22(11-15)12-24(26,27)13-22/h2-5,8-9,15H,6-7,10-13H2,(H2,32,33,34,36,37,38)	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 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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279977 (US10028961, Compound 130 | US10172864, Compound 13...) Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-c1cccc(Cl)n1)C(F)(F)F Show InChI InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB 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				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279984 (US10028961, Compound 137 | US10172864, Compound 13...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(N[C@@H]2CCC(F)(F)C2)nc(Nc2ccnc(c2)C2(CC2)C#N)n1 |r| Show InChI InChI=1S/C23H19F5N8/c24-22(25)6-4-14(11-22)32-20-35-18(15-2-1-3-16(33-15)23(26,27)28)34-19(36-20)31-13-5-9-30-17(10-13)21(12-29)7-8-21/h1-3,5,9-10,14H,4,6-8,11H2,(H2,30,31,32,34,35,36)/t14-/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 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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279988 (US10028961, Compound 141 | US10172864, Compound 14...) Show SMILES CC(Nc1nc(NC(C)C(F)(F)F)nc(n1)-n1ccc(n1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C13H12F9N7/c1-5(11(14,15)16)23-8-25-9(24-6(2)12(17,18)19)27-10(26-8)29-4-3-7(28-29)13(20,21)22/h3-6H,1-2H3,(H2,23,24,25,26,27)	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 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] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM279991 (US10028961, Compound 144 | US10172864, Compound 14...) Show SMILES FC1(F)CC(C1)Nc1nc(NC2CC(F)(F)C2)nc(n1)-c1cncc(Cl)n1 Show InChI InChI=1S/C15H14ClF4N7/c16-10-6-21-5-9(24-10)11-25-12(22-7-1-14(17,18)2-7)27-13(26-11)23-8-3-15(19,20)4-8/h5-8H,1-4H2,(H2,22,23,25,26,27)	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 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

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