Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]' and Ligand = 'BDBM412561'   

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))	BDBM412561 (US10399972, Example 52) Show SMILES Cn1cc(cn1)-c1cc2N(Cc3cccnc3Nc2cc1F)C(=O)C1CCN(CC(F)(F)F)CC1 Show InChI InChI=1S/C24H24F4N6O/c1-32-12-17(11-30-32)18-9-21-20(10-19(18)25)31-22-16(3-2-6-29-22)13-34(21)23(35)15-4-7-33(8-5-15)14-24(26,27)28/h2-3,6,9-12,15H,4-5,7-8,13-14H2,1H3,(H,29,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...				US Patent US10399972 (2019) BindingDB Entry DOI: 10.7270/Q2TH8Q2V
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