Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP], mitochondrial [R140Q]' and Ligand = 'BDBM280051'   

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))	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	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))	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 US10946023 (2021) BindingDB Entry DOI: 10.7270/Q2S46W3H
					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