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PubMed code 28284809

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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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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))
BDBM50239050
PNG
(CHEMBL4079100)
Show SMILES Cc1ccc(Sc2ccc(Sc3nnc[nH]3)nc2C(=O)Nc2ncns2)cn1
Show InChI InChI=1S/C16H12N8OS3/c1-9-2-3-10(6-17-9)26-11-4-5-12(27-16-18-7-20-24-16)22-13(11)14(25)23-15-19-8-21-28-15/h2-8H,1H3,(H,18,20,24)(H,19,21,23,25)
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Similars

Article
PubMed
n/an/an/an/a 28n/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))
BDBM260374
PNG
(US9527838, 2)
Show SMILES COc1ccc(Sc2ccc(Sc3nncn3C)nc2C(=O)Nc2ncc(SCC(O)=O)s2)cc1
Show InChI InChI=1S/C21H18N6O4S4/c1-27-11-23-26-21(27)34-15-8-7-14(33-13-5-3-12(31-2)4-6-13)18(24-15)19(30)25-20-22-9-17(35-20)32-10-16(28)29/h3-9,11H,10H2,1-2H3,(H,28,29)(H,22,25,30)
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n/an/an/an/a 52n/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))
BDBM260385
PNG
(US9527838, 13)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(O)=O)c(Cl)s2)cc1
Show InChI InChI=1S/C23H17ClN4O4S3/c1-32-13-5-7-14(8-6-13)33-16-9-10-18(34-17-4-2-3-11-25-17)27-20(16)22(31)28-23-26-15(12-19(29)30)21(24)35-23/h2-11H,12H2,1H3,(H,29,30)(H,26,28,31)
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PubMed
n/an/an/an/a 5.70n/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
Inhibition of cAMP PDE II enzyme


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))
BDBM260404
PNG
(US9527838, 32)
Show SMILES OC(=O)Cc1nc(NC(=O)c2nc(Sc3ccccn3)ccc2Sc2ccc(F)cc2)sc1Cl
Show InChI InChI=1S/C22H14ClFN4O3S3/c23-20-14(11-18(29)30)26-22(34-20)28-21(31)19-15(32-13-6-4-12(24)5-7-13)8-9-17(27-19)33-16-3-1-2-10-25-16/h1-10H,11H2,(H,29,30)(H,26,28,31)
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n/an/an/an/a 9.60n/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))
BDBM260387
PNG
(US9527838, 15)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2ncc(CCC(O)=O)s2)cc1
Show InChI InChI=1S/C24H20N4O4S3/c1-32-15-5-7-16(8-6-15)33-18-10-11-20(35-19-4-2-3-13-25-19)27-22(18)23(31)28-24-26-14-17(34-24)9-12-21(29)30/h2-8,10-11,13-14H,9,12H2,1H3,(H,29,30)(H,26,28,31)
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n/an/an/an/a 69n/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))
BDBM260389
PNG
(US9527838, 17)
Show SMILES COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)Nc2nc(CC(O)=O)cs2)cc1
Show InChI InChI=1S/C23H18N4O4S3/c1-31-15-5-7-16(8-6-15)33-17-9-10-19(34-18-4-2-3-11-24-18)26-21(17)22(30)27-23-25-14(13-32-23)12-20(28)29/h2-11,13H,12H2,1H3,(H,28,29)(H,25,27,30)
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n/an/an/an/a 49n/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
* indicates data uncertainty>20%