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SMILES: CC(C)(CSc1cnc(NC(=O)c2nc(Sc3ccccn3)ccc2Sc2ccc(F)cc2)s1)C(O)=O

InChI Key: InChIKey=QWCCYXTWFWMJJF-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 260410   
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
Hexokinase-4


(Homo sapiens (Human))		BDBM260410
PNG
(US9527838, 38)
Show SMILES CC(C)(CSc1cnc(NC(=O)c2nc(Sc3ccccn3)ccc2Sc2ccc(F)cc2)s1)C(O)=O
Show InChI InChI=1S/C25H21FN4O3S4/c1-25(2,23(32)33)14-34-20-13-28-24(37-20)30-22(31)21-17(35-16-8-6-15(26)7-9-16)10-11-19(29-21)36-18-5-3-4-12-27-18/h3-13H,14H2,1-2H3,(H,32,33)(H,28,30,31)
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US Patent
n/an/an/an/a 32n/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Recombinant human liver glucokinase was expressed as a FLAG fusion protein in E. coli, and purified on ANTIFLAG M2 AFFINITY GEL (Sigma). The assay wa...

US Patent US9527838 (2016)


BindingDB Entry DOI: 10.7270/Q2RV0MN1
More data for this
Ligand-Target Pair