Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP], mitochondrial [R140Q]' and Ligand = 'BDBM279978'   

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))	BDBM279978 (US10028961, Compound 131 | US10172864, Compound 13...) Show SMILES Clc1cccc(n1)-c1nc(NC(C2CC2)C2CC2)nc(NC(C2CC2)C2CC2)n1 Show InChI InChI=1S/C22H27ClN6/c23-17-3-1-2-16(24-17)20-27-21(25-18(12-4-5-12)13-6-7-13)29-22(28-20)26-19(14-8-9-14)15-10-11-15/h1-3,12-15,18-19H,4-11H2,(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	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))	BDBM279978 (US10028961, Compound 131 | US10172864, Compound 13...) Show SMILES Clc1cccc(n1)-c1nc(NC(C2CC2)C2CC2)nc(NC(C2CC2)C2CC2)n1 Show InChI InChI=1S/C22H27ClN6/c23-17-3-1-2-16(24-17)20-27-21(25-18(12-4-5-12)13-6-7-13)29-22(28-20)26-19(14-8-9-14)15-10-11-15/h1-3,12-15,18-19H,4-11H2,(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 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))	BDBM279978 (US10028961, Compound 131 | US10172864, Compound 13...) Show SMILES Clc1cccc(n1)-c1nc(NC(C2CC2)C2CC2)nc(NC(C2CC2)C2CC2)n1 Show InChI InChI=1S/C22H27ClN6/c23-17-3-1-2-16(24-17)20-27-21(25-18(12-4-5-12)13-6-7-13)29-22(28-20)26-19(14-8-9-14)15-10-11-15/h1-3,12-15,18-19H,4-11H2,(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 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