Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP], mitochondrial [R140Q]' and Ligand = 'BDBM280040'   

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], 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], 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 and cofactor, the...				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	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) BindingDB Entry DOI: 10.7270/Q2S46W3H
					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	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 and cofactor, the...				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))	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	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 and cofactor, the...				US Patent US10946023 (2021) BindingDB Entry DOI: 10.7270/Q2S46W3H
					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	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