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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Hexokinase-4' and Ligand = 'BDBM260383'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Hexokinase-4


(Homo sapiens (Human))
BDBM260383
PNG
(US9527838, 11)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2ncc(SCC(O)=O)s2)cc1
Show InChI InChI=1S/C23H18N4O4S4/c1-31-14-5-7-15(8-6-14)33-16-9-10-18(34-17-4-2-3-11-24-17)26-21(16)22(30)27-23-25-12-20(35-23)32-13-19(28)29/h2-12H,13H2,1H3,(H,28,29)(H,25,27,30)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 14n/an/an/an/a



Discovery, Preclinical and Early Development, Merck& Co., Inc., 2015 Galloping Hill Rd, Kenilworth, NJ 07033, USA. Electronic address: Jiayi_xu@merck.com.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2063-2068 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.088
BindingDB Entry DOI: 10.7270/Q2F191V1
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM260383
PNG
(US9527838, 11)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2ncc(SCC(O)=O)s2)cc1
Show InChI InChI=1S/C23H18N4O4S4/c1-31-14-5-7-15(8-6-14)33-16-9-10-18(34-17-4-2-3-11-24-17)26-21(16)22(30)27-23-25-12-20(35-23)32-13-19(28)29/h2-12H,13H2,1H3,(H,28,29)(H,25,27,30)
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MMDB

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KEGG

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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 10.9n/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