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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Hexokinase-4' and Ligand = 'BDBM50239048'   
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))
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 4.20n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupl...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 4.20n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupl...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase-4


(Rattus norvegicus)
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 0.900n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-M...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 0.800n/an/an/an/a



Merck& Co., Inc.

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: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase-4


(Rattus norvegicus)
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 7.5n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HI...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase-4


(Rattus norvegicus)
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 7.5n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HI...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 0.800n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of cAMP PDE II enzyme


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase-4


(Rattus norvegicus)
BDBM50239048
PNG
(CHEMBL4067028)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(nc1)S(C)(=O)=O)-c1ccccn1
Show InChI InChI=1S/C24H22N4O4S/c1-28-21(7-9-24(28)29)17-13-19-15(11-20(27-19)18-5-3-4-10-25-18)12-22(17)32-16-6-8-23(26-14-16)33(2,30)31/h3-6,8,10-14,21,27H,7,9H2,1-2H3
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Article
PubMed
n/an/an/an/a 0.900n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-M...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair