Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP], mitochondrial [R140Q]' and Ligand = 'BDBM280209'   

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))	BDBM280209 (US10028961, Compound 367 | US10172864, Compound 36...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cncc(n2)C(F)(F)F)c1 Show InChI InChI=1S/C20H16F7N7/c21-10-5-11(22)7-13(6-10)30-18-33-16(14-8-28-9-15(31-14)20(25,26)27)32-17(34-18)29-12-1-3-19(23,24)4-2-12/h5-9,12H,1-4H2,(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	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))	BDBM280209 (US10028961, Compound 367 | US10172864, Compound 36...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cncc(n2)C(F)(F)F)c1 Show InChI InChI=1S/C20H16F7N7/c21-10-5-11(22)7-13(6-10)30-18-33-16(14-8-28-9-15(31-14)20(25,26)27)32-17(34-18)29-12-1-3-19(23,24)4-2-12/h5-9,12H,1-4H2,(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 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))	BDBM280209 (US10028961, Compound 367 | US10172864, Compound 36...) Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCC(F)(F)CC3)nc(n2)-c2cncc(n2)C(F)(F)F)c1 Show InChI InChI=1S/C20H16F7N7/c21-10-5-11(22)7-13(6-10)30-18-33-16(14-8-28-9-15(31-14)20(25,26)27)32-17(34-18)29-12-1-3-19(23,24)4-2-12/h5-9,12H,1-4H2,(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 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