Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM279895'   

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 [R132H] (Homo sapiens (Human))	BDBM279895 (US10028961, Compound 42 | US10172864, Compound 42 ...) Show SMILES C[C@@H](Nc1nc(N[C@H]2CCCC[C@@H]2O)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C20H25F3N6O/c1-11(12-9-10-12)24-18-27-17(14-6-4-8-16(25-14)20(21,22)23)28-19(29-18)26-13-5-2-3-7-15(13)30/h4,6,8,11-13,15,30H,2-3,5,7,9-10H2,1H3,(H2,24,26,27,28,29)/t11-,13+,15+/m1/s1	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 [R132H] (Homo sapiens (Human))	BDBM279895 (US10028961, Compound 42 | US10172864, Compound 42 ...) Show SMILES C[C@@H](Nc1nc(N[C@H]2CCCC[C@@H]2O)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C20H25F3N6O/c1-11(12-9-10-12)24-18-27-17(14-6-4-8-16(25-14)20(21,22)23)28-19(29-18)26-13-5-2-3-7-15(13)30/h4,6,8,11-13,15,30H,2-3,5,7,9-10H2,1H3,(H2,24,26,27,28,29)/t11-,13+,15+/m1/s1	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 [R132H] (Homo sapiens (Human))	BDBM279895 (US10028961, Compound 42 | US10172864, Compound 42 ...) Show SMILES C[C@@H](Nc1nc(N[C@H]2CCCC[C@@H]2O)nc(n1)-c1cccc(n1)C(F)(F)F)C1CC1 |r| Show InChI InChI=1S/C20H25F3N6O/c1-11(12-9-10-12)24-18-27-17(14-6-4-8-16(25-14)20(21,22)23)28-19(29-18)26-13-5-2-3-7-15(13)30/h4,6,8,11-13,15,30H,2-3,5,7,9-10H2,1H3,(H2,24,26,27,28,29)/t11-,13+,15+/m1/s1	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