null

SMILES: CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C(C)OCCOC1CCC1

InChI Key: InChIKey=PVJAORHFJACKAI-ZIRORHQRSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 416398   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/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))	BDBM416398 (US10442819, Example 541) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C(C)OCCOC1CCC1 |r,wU:4.3,wD:7.10,(7.22,6.57,;6.14,5.48,;4.65,5.88,;6.53,3.99,;5.44,2.9,;5.84,1.42,;4.75,.33,;3.27,.73,;2.87,2.21,;3.96,3.3,;2.18,-.36,;.69,.04,;2.58,-1.85,;4.12,-1.85,;5.08,-3.05,;6.55,-2.6,;7.68,-3.65,;7.33,-5.15,;5.86,-5.6,;4.73,-4.56,;3.35,-5.22,;1.96,-4.56,;.83,-5.6,;-.64,-5.15,;-.98,-3.65,;.14,-2.6,;1.62,-3.05,;-2.47,-3.25,;-3.56,-4.34,;-2.87,-1.76,;-4.36,-1.36,;-5.45,-2.45,;-5.05,-3.94,;-6.14,-5.03,;-7.68,-5.03,;-7.68,-6.57,;-6.14,-6.57,)| Show InChI InChI=1S/C30H41N3O4/c1-20(2)37-26-12-9-22(10-13-26)30(34)33-19-24-6-5-15-31-29(24)32-27-14-11-23(18-28(27)33)21(3)35-16-17-36-25-7-4-8-25/h5-6,11,14-15,18,20-22,25-26H,4,7-10,12-13,16-17,19H2,1-3H3,(H,31,32)/t21?,22-,26-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	13	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair