Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]' and Ligand = 'BDBM279857'   

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 [R132C] (Homo sapiens (Human))	BDBM279857 (BDBM279926 | US10028961, Compound 4 | US10172864, ...) Show SMILES CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H23F3N6/c1-15(2,3)25-13-22-12(23-14(24-13)26-16(4,5)6)10-8-7-9-11(21-10)17(18,19)20/h7-9H,1-6H3,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM279857 (BDBM279926 | US10028961, Compound 4 | US10172864, ...) Show SMILES CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H23F3N6/c1-15(2,3)25-13-22-12(23-14(24-13)26-16(4,5)6)10-8-7-9-11(21-10)17(18,19)20/h7-9H,1-6H3,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM279857 (BDBM279926 | US10028961, Compound 4 | US10172864, ...) Show SMILES CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H23F3N6/c1-15(2,3)25-13-22-12(23-14(24-13)26-16(4,5)6)10-8-7-9-11(21-10)17(18,19)20/h7-9H,1-6H3,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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 US10946023 (2021) BindingDB Entry DOI: 10.7270/Q2S46W3H
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM279857 (BDBM279926 | US10028961, Compound 4 | US10172864, ...) Show SMILES CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H23F3N6/c1-15(2,3)25-13-22-12(23-14(24-13)26-16(4,5)6)10-8-7-9-11(21-10)17(18,19)20/h7-9H,1-6H3,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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))	BDBM279857 (BDBM279926 | US10028961, Compound 4 | US10172864, ...) Show SMILES CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H23F3N6/c1-15(2,3)25-13-22-12(23-14(24-13)26-16(4,5)6)10-8-7-9-11(21-10)17(18,19)20/h7-9H,1-6H3,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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 US10946023 (2021) BindingDB Entry DOI: 10.7270/Q2S46W3H
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM279857 (BDBM279926 | US10028961, Compound 4 | US10172864, ...) Show SMILES CC(C)(C)Nc1nc(NC(C)(C)C)nc(n1)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H23F3N6/c1-15(2,3)25-13-22-12(23-14(24-13)26-16(4,5)6)10-8-7-9-11(21-10)17(18,19)20/h7-9H,1-6H3,(H2,22,23,24,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	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