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PubMed code 22459213

Compile data set for download or QSAR
Found 29 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))		BDBM50320996
PNG
(6-(3-((S)-1-methoxypropan-2-yloxy)-5-((S)-1-phenyl...)
Show SMILES COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc1ccc(cn1)C(O)=O
Show InChI InChI=1S/C26H28N2O6/c1-17(11-19-7-5-4-6-8-19)33-22-12-21(13-23(14-22)34-18(2)16-32-3)25(29)28-24-10-9-20(15-27-24)26(30)31/h4-10,12-15,17-18H,11,16H2,1-3H3,(H,30,31)(H,27,28,29)/t17-,18-/m0/s1
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PubMed
n/an/an/an/a 240n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381634
PNG
(CHEMBL2023437)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6@H](F)-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1ccn(-[#6])n1 |r|
Show InChI InChI=1S/C26H29FN4O5S/c1-18(2)10-13-35-22-14-19(26(32)28-25-9-11-30(3)29-25)15-23(16-22)36-21-4-6-24(7-5-21)37(33,34)31-12-8-20(27)17-31/h4-7,9-11,14-16,20H,8,12-13,17H2,1-3H3,(H,28,29,32)/t20-/m0/s1
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n/an/an/an/a 83.5n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381623
PNG
(CHEMBL2023058)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1nc(cs1)C([#6])([#6])[#6]
Show InChI InChI=1S/C28H32N2O5S2/c1-18(2)12-13-34-21-14-19(26(31)30-27-29-25(17-36-27)28(3,4)5)15-22(16-21)35-20-6-8-23(9-7-20)37(32,33)24-10-11-24/h6-9,12,14-17,24H,10-11,13H2,1-5H3,(H,29,30,31)
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n/an/an/an/a 890n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381610
PNG
(CHEMBL2023064)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1ccn(-[#6])n1
Show InChI InChI=1S/C26H30N4O6S/c1-19(2)9-13-35-22-16-20(26(31)27-25-8-10-29(3)28-25)17-23(18-22)36-21-4-6-24(7-5-21)37(32,33)30-11-14-34-15-12-30/h4-10,16-18H,11-15H2,1-3H3,(H,27,28,31)
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n/an/an/an/a 297n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381622
PNG
(CHEMBL2023057)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1nc(cs1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H27FN2O5S2/c1-19(2)13-14-37-24-15-21(29(34)33-30-32-28(18-39-30)20-3-5-22(31)6-4-20)16-25(17-24)38-23-7-9-26(10-8-23)40(35,36)27-11-12-27/h3-10,13,15-18,27H,11-12,14H2,1-2H3,(H,32,33,34)
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n/an/an/an/a 250n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381629
PNG
(CHEMBL2023432)
Show SMILES [#6]-[#6@H]-1-[#6]-[#7](-[#6]-[#6@@H](-[#6])-[#8]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2cc(-[#6])n(-[#6])n2)cc1 |r|
Show InChI InChI=1S/C29H36N4O6S/c1-19(2)11-12-37-25-14-23(29(34)30-28-13-20(3)32(6)31-28)15-26(16-25)39-24-7-9-27(10-8-24)40(35,36)33-17-21(4)38-22(5)18-33/h7-11,13-16,21-22H,12,17-18H2,1-6H3,(H,30,31,34)/t21-,22+
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n/an/an/an/a 44.8n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381630
PNG
(CHEMBL2023433)
Show SMILES [#6]-[#6@H]-1-[#6]-[#7](-[#6]-[#6@@H](-[#6])-[#8]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2ccn(-[#6])n2)cc1 |r|
Show InChI InChI=1S/C28H34N4O6S/c1-19(2)11-13-36-24-14-22(28(33)29-27-10-12-31(5)30-27)15-25(16-24)38-23-6-8-26(9-7-23)39(34,35)32-17-20(3)37-21(4)18-32/h6-12,14-16,20-21H,13,17-18H2,1-5H3,(H,29,30,33)/t20-,21+
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n/an/an/an/a 265n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381635
PNG
(CHEMBL2023438)
Show SMILES [#6]-[#8]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2cc(-[#6])n(-[#6])n2)cc1
Show InChI InChI=1S/C29H36N4O6S/c1-20(2)12-15-38-25-17-22(29(34)30-28-16-21(3)32(4)31-28)18-26(19-25)39-24-6-8-27(9-7-24)40(35,36)33-13-10-23(37-5)11-14-33/h6-9,12,16-19,23H,10-11,13-15H2,1-5H3,(H,30,31,34)
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n/an/an/an/a 460n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381616
PNG
(CHEMBL2023051)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-3-[#6]-[#6]-[#6](-[#6]-2)-[#8]-3)cc(c1)-[#6](=O)-[#7]-c1nccs1
Show InChI InChI=1S/C27H29N3O6S2/c1-18(2)9-11-34-23-13-19(26(31)29-27-28-10-12-37-27)14-24(15-23)35-20-5-7-25(8-6-20)38(32,33)30-16-21-3-4-22(17-30)36-21/h5-10,12-15,21-22H,3-4,11,16-17H2,1-2H3,(H,28,29,31)
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n/an/an/an/a 101n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381625
PNG
(CHEMBL2023060)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1cc(-[#6])n(-[#6])n1
Show InChI InChI=1S/C26H29N3O5S/c1-17(2)11-12-33-21-14-19(26(30)27-25-13-18(3)29(4)28-25)15-22(16-21)34-20-5-7-23(8-6-20)35(31,32)24-9-10-24/h5-8,11,13-16,24H,9-10,12H2,1-4H3,(H,27,28,30)
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n/an/an/an/a 90.1n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381628
PNG
(CHEMBL2023063)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1cc(-[#6])n(-[#6])n1
Show InChI InChI=1S/C27H32N4O6S/c1-19(2)9-12-36-23-16-21(27(32)28-26-15-20(3)30(4)29-26)17-24(18-23)37-22-5-7-25(8-6-22)38(33,34)31-10-13-35-14-11-31/h5-9,15-18H,10-14H2,1-4H3,(H,28,29,32)
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n/an/an/an/a 95.1n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381632
PNG
(CHEMBL2023435)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-3-[#6]-[#6]-[#6](-[#6]-2)-[#8]-3)cc(c1)-[#6](=O)-[#7]-c1ccn(-[#6])n1
Show InChI InChI=1S/C28H32N4O6S/c1-19(2)11-13-36-24-14-20(28(33)29-27-10-12-31(3)30-27)15-25(16-24)37-21-6-8-26(9-7-21)39(34,35)32-17-22-4-5-23(18-32)38-22/h6-12,14-16,22-23H,4-5,13,17-18H2,1-3H3,(H,29,30,33)
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n/an/an/an/a 242n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381613
PNG
(CHEMBL2022801)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1ncc(F)s1
Show InChI InChI=1S/C25H26FN3O6S2/c1-17(2)7-10-34-20-13-18(24(30)28-25-27-16-23(26)36-25)14-21(15-20)35-19-3-5-22(6-4-19)37(31,32)29-8-11-33-12-9-29/h3-7,13-16H,8-12H2,1-2H3,(H,27,28,30)
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n/an/an/an/a 52n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381614
PNG
(CHEMBL2022802)
Show SMILES [#6]-[#6@H]-1-[#6]-[#7](-[#6]-[#6@@H](-[#6])-[#8]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2nccs2)cc1 |r|
Show InChI InChI=1S/C27H31N3O6S2/c1-18(2)9-11-34-23-13-21(26(31)29-27-28-10-12-37-27)14-24(15-23)36-22-5-7-25(8-6-22)38(32,33)30-16-19(3)35-20(4)17-30/h5-10,12-15,19-20H,11,16-17H2,1-4H3,(H,28,29,31)/t19-,20+
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n/an/an/an/a 62.6n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381615
PNG
(CHEMBL2023050)
Show SMILES [#6]-[#6@H]-1-[#6]-[#7](-[#6]-[#6@@H](-[#6])-[#8]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2ncc(F)s2)cc1 |r|
Show InChI InChI=1S/C27H30FN3O6S2/c1-17(2)9-10-35-22-11-20(26(32)30-27-29-14-25(28)38-27)12-23(13-22)37-21-5-7-24(8-6-21)39(33,34)31-15-18(3)36-19(4)16-31/h5-9,11-14,18-19H,10,15-16H2,1-4H3,(H,29,30,32)/t18-,19+
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n/an/an/an/a 65.4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381626
PNG
(CHEMBL2023061)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1cnc(-[#6])cn1
Show InChI InChI=1S/C26H27N3O5S/c1-17(2)10-11-33-21-12-19(26(30)29-25-16-27-18(3)15-28-25)13-22(14-21)34-20-4-6-23(7-5-20)35(31,32)24-8-9-24/h4-7,10,12-16,24H,8-9,11H2,1-3H3,(H,28,29,30)
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n/an/an/an/a 165n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381636
PNG
(CHEMBL2023439)
Show SMILES [#6]-[#8]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2ccn(-[#6])n2)cc1
Show InChI InChI=1S/C28H34N4O6S/c1-20(2)12-16-37-24-17-21(28(33)29-27-11-13-31(3)30-27)18-25(19-24)38-23-5-7-26(8-6-23)39(34,35)32-14-9-22(36-4)10-15-32/h5-8,11-13,17-19,22H,9-10,14-16H2,1-4H3,(H,29,30,33)
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n/an/an/an/a 491n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381611
PNG
(CHEMBL2022799)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1ncc(F)s1
Show InChI InChI=1S/C24H23FN2O5S2/c1-15(2)9-10-31-18-11-16(23(28)27-24-26-14-22(25)33-24)12-19(13-18)32-17-3-5-20(6-4-17)34(29,30)21-7-8-21/h3-6,9,11-14,21H,7-8,10H2,1-2H3,(H,26,27,28)
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n/an/an/an/a 47.7n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381612
PNG
(CHEMBL2022800)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1nccs1
Show InChI InChI=1S/C25H27N3O6S2/c1-18(2)7-11-33-21-15-19(24(29)27-25-26-8-14-35-25)16-22(17-21)34-20-3-5-23(6-4-20)36(30,31)28-9-12-32-13-10-28/h3-8,14-17H,9-13H2,1-2H3,(H,26,27,29)
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n/an/an/an/a 48n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381620
PNG
(CHEMBL2023055)
Show SMILES [#6]-[#8]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2nccs2)cc1
Show InChI InChI=1S/C27H31N3O6S2/c1-19(2)10-14-35-23-16-20(26(31)29-27-28-11-15-37-27)17-24(18-23)36-22-4-6-25(7-5-22)38(32,33)30-12-8-21(34-3)9-13-30/h4-7,10-11,15-18,21H,8-9,12-14H2,1-3H3,(H,28,29,31)
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n/an/an/an/a 90.4n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381609
PNG
(CHEMBL2022798)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1nccs1
Show InChI InChI=1S/C24H24N2O5S2/c1-16(2)9-11-30-19-13-17(23(27)26-24-25-10-12-32-24)14-20(15-19)31-18-3-5-21(6-4-18)33(28,29)22-7-8-22/h3-6,9-10,12-15,22H,7-8,11H2,1-2H3,(H,25,26,27)
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n/an/an/an/a 28.3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381617
PNG
(CHEMBL2023052)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-3-[#6]-[#6]-[#6](-[#6]-2)-[#8]-3)cc(c1)-[#6](=O)-[#7]-c1ncc(F)s1
Show InChI InChI=1S/C27H28FN3O6S2/c1-17(2)9-10-35-22-11-18(26(32)30-27-29-14-25(28)38-27)12-23(13-22)36-19-5-7-24(8-6-19)39(33,34)31-15-20-3-4-21(16-31)37-20/h5-9,11-14,20-21H,3-4,10,15-16H2,1-2H3,(H,29,30,32)
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n/an/an/an/a 78n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381618
PNG
(CHEMBL2023053)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6@H](F)-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1nccs1 |r|
Show InChI InChI=1S/C25H26FN3O5S2/c1-17(2)8-11-33-21-13-18(24(30)28-25-27-9-12-35-25)14-22(15-21)34-20-3-5-23(6-4-20)36(31,32)29-10-7-19(26)16-29/h3-6,8-9,12-15,19H,7,10-11,16H2,1-2H3,(H,27,28,30)/t19-/m0/s1
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n/an/an/an/a 52.3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381621
PNG
(CHEMBL2023056)
Show SMILES [#6]-[#8]-[#6]-1-[#6]-[#6]-[#7](-[#6]-[#6]-1)S(=O)(=O)c1ccc(-[#8]-c2cc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc(c2)-[#6](=O)-[#7]-c2ncc(F)s2)cc1
Show InChI InChI=1S/C27H30FN3O6S2/c1-18(2)10-13-36-22-14-19(26(32)30-27-29-17-25(28)38-27)15-23(16-22)37-21-4-6-24(7-5-21)39(33,34)31-11-8-20(35-3)9-12-31/h4-7,10,14-17,20H,8-9,11-13H2,1-3H3,(H,29,30,32)
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n/an/an/an/a 64.6n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381633
PNG
(CHEMBL2023436)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6@H](F)-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1cc(-[#6])n(-[#6])n1 |r|
Show InChI InChI=1S/C27H31FN4O5S/c1-18(2)10-12-36-23-14-20(27(33)29-26-13-19(3)31(4)30-26)15-24(16-23)37-22-5-7-25(8-6-22)38(34,35)32-11-9-21(28)17-32/h5-8,10,13-16,21H,9,11-12,17H2,1-4H3,(H,29,30,33)/t21-/m0/s1
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n/an/an/an/a 63.1n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381624
PNG
(CHEMBL2023059)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1nc(-[#8])cs1
Show InChI InChI=1S/C24H24N2O6S2/c1-15(2)9-10-31-18-11-16(23(28)26-24-25-22(27)14-33-24)12-19(13-18)32-17-3-5-20(6-4-17)34(29,30)21-7-8-21/h3-6,9,11-14,21,27H,7-8,10H2,1-2H3,(H,25,26,28)
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n/an/an/an/a 120n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381627
PNG
(CHEMBL2023062)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#6]-2-[#6]-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1nccn2ccnc12
Show InChI InChI=1S/C27H26N4O5S/c1-18(2)9-14-35-21-15-19(27(32)30-25-26-29-11-13-31(26)12-10-28-25)16-22(17-21)36-20-3-5-23(6-4-20)37(33,34)24-7-8-24/h3-6,9-13,15-17,24H,7-8,14H2,1-2H3,(H,28,30,32)
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n/an/an/an/a>1.00E+3n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381631
PNG
(CHEMBL2023434)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-3-[#6]-[#6]-[#6](-[#6]-2)-[#8]-3)cc(c1)-[#6](=O)-[#7]-c1cc(-[#6])n(-[#6])n1
Show InChI InChI=1S/C29H34N4O6S/c1-19(2)11-12-37-25-14-21(29(34)30-28-13-20(3)32(4)31-28)15-26(16-25)38-22-7-9-27(10-8-22)40(35,36)33-17-23-5-6-24(18-33)39-23/h7-11,13-16,23-24H,5-6,12,17-18H2,1-4H3,(H,30,31,34)
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n/an/an/an/a 144n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50381619
PNG
(CHEMBL2023054)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1cc(-[#8]-c2ccc(cc2)S(=O)(=O)[#7]-2-[#6]-[#6]-[#6@H](F)-[#6]-2)cc(c1)-[#6](=O)-[#7]-c1ncc(F)s1 |r|
Show InChI InChI=1S/C25H25F2N3O5S2/c1-16(2)8-10-34-20-11-17(24(31)29-25-28-14-23(27)36-25)12-21(13-20)35-19-3-5-22(6-4-19)37(32,33)30-9-7-18(26)15-30/h3-6,8,11-14,18H,7,9-10,15H2,1-2H3,(H,28,29,31)/t18-/m0/s1
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n/an/an/an/a 44.8n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH assessed as glucose 6-phosphate formation by s...

Bioorg Med Chem 20: 2982-91 (2012)


Article DOI: 10.1016/j.bmc.2012.03.008
BindingDB Entry DOI: 10.7270/Q2H1331F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%