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SMILES: CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2

InChI Key: InChIKey=WEALFDMDNWSPJG-ZMVGRULKSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 412527   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H]


(Homo sapiens (Human))		BDBM412527
PNG
((8-((1S,4S)-2-oxa-5- azabicyclo[2.2.1]heptan-5-yl)...)
Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1C[C@@H]2C[C@H]1CO2 |r,wU:7.10,32.35,30.34,wD:4.3,(5.32,3.21,;4.55,4.54,;5.32,5.88,;3.01,4.54,;2.24,3.21,;.7,3.21,;-.07,1.88,;.7,.54,;2.24,.54,;3.01,1.88,;-.07,-.79,;-1.61,-.79,;.7,-2.12,;2.24,-2.12,;3.2,-3.33,;4.67,-2.87,;5.8,-3.92,;7.27,-3.47,;5.46,-5.42,;3.99,-5.88,;2.86,-4.83,;1.47,-5.5,;.08,-4.83,;-1.04,-5.88,;-2.52,-5.42,;-2.86,-3.92,;-1.73,-2.87,;-.26,-3.33,;-4.33,-3.47,;-4.67,-1.97,;-6.14,-1.51,;-6.15,-3.11,;-5.46,-4.52,;-6.93,-4.06,;-7.27,-2.56,)|
Show InChI InChI=1S/C27H33FN4O3/c1-16(2)35-22-6-3-17(4-7-22)27(33)32-13-18-9-19(28)12-29-26(18)30-24-8-5-20(11-25(24)32)31-14-23-10-21(31)15-34-23/h5,8-9,11-12,16-17,21-23H,3-4,6-7,10,13-15H2,1-2H3,(H,29,30)/t17-,21-,22-,23-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
UniChem
US Patent
n/an/a 8.60n/an/an/an/an/an/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
More data for this
Ligand-Target Pair