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PubMed code 18588279

Compile data set for download or QSAR
Found 13 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))		BDBM50251389
PNG
((R)-2-(4-(cyclopropylsulfonyl)phenyl)-3-(tetrahydr...)
Show SMILES O=C(Nc1nccs1)[C@H](CC1CCOCC1)c1ccc(cc1)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C20H24N2O4S2/c23-19(22-20-21-9-12-27-20)18(13-14-7-10-26-11-8-14)15-1-3-16(4-2-15)28(24,25)17-5-6-17/h1-4,9,12,14,17-18H,5-8,10-11,13H2,(H,21,22,23)/t18-/m1/s1
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n/an/an/an/a 570n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251829
PNG
(2-phenyl-N-(thiazol-2-yl)-3-(thiophen-2-yl)acrylam...)
Show SMILES O=C(Nc1nccs1)C(=C\c1cccs1)\c1ccccc1
Show InChI InChI=1S/C16H12N2OS2/c19-15(18-16-17-8-10-21-16)14(11-13-7-4-9-20-13)12-5-2-1-3-6-12/h1-11H,(H,17,18,19)/b14-11+
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n/an/an/an/a 1.08E+4n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251802
PNG
((E)-2-phenyl-N-(pyrazin-2-yl)-3-(thiophen-2-yl)acr...)
Show SMILES O=C(Nc1cnccn1)C(=C\c1cccs1)\c1ccccc1
Show InChI InChI=1S/C17H13N3OS/c21-17(20-16-12-18-8-9-19-16)15(11-14-7-4-10-22-14)13-5-2-1-3-6-13/h1-12H,(H,19,20,21)/b15-11+
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n/an/an/an/a 2.60E+4n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251833
PNG
((R)-2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC1CCOCC1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C18H22N2O4S2/c1-26(22,23)15-4-2-14(3-5-15)16(12-13-6-9-24-10-7-13)17(21)20-18-19-8-11-25-18/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,19,20,21)/t16-/m1/s1
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n/an/an/an/a 3.47E+3n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251832
PNG
(2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-pyra...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(CC1CCOCC1)C(=O)Nc1nccs1
Show InChI InChI=1S/C18H22N2O4S2/c1-26(22,23)15-4-2-14(3-5-15)16(12-13-6-9-24-10-7-13)17(21)20-18-19-8-11-25-18/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,19,20,21)
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n/an/an/an/a 8.93E+3n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251421
PNG
((R)-2-(4-(cyclobutylsulfonyl)phenyl)-N-(5-fluoroth...)
Show SMILES Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c2ccc(cc2)S(=O)(=O)C2CCC2)s1 |r|
Show InChI InChI=1S/C21H25FN2O4S2/c22-19-13-23-21(29-19)24-20(25)18(12-14-8-10-28-11-9-14)15-4-6-17(7-5-15)30(26,27)16-2-1-3-16/h4-7,13-14,16,18H,1-3,8-12H2,(H,23,24,25)/t18-/m1/s1
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n/an/an/an/a 140n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251830
PNG
((Z)-2-(4-(methylsulfonyl)phenyl)-N-(thiazol-2-yl)-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1cccs1)\C(=O)Nc1nccs1
Show InChI InChI=1S/C17H14N2O3S3/c1-25(21,22)14-6-4-12(5-7-14)15(11-13-3-2-9-23-13)16(20)19-17-18-8-10-24-17/h2-11H,1H3,(H,18,19,20)/b15-11+
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n/an/an/an/a 560n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251388
PNG
((S)-2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@H](CC1CCOCC1)C(=O)Nc1nccs1 |r|
Show InChI InChI=1S/C18H22N2O4S2/c1-26(22,23)15-4-2-14(3-5-15)16(12-13-6-9-24-10-7-13)17(21)20-18-19-8-11-25-18/h2-5,8,11,13,16H,6-7,9-10,12H2,1H3,(H,19,20,21)/t16-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251391
PNG
((2R)-2-(4-Cyclopropanesulfonylphenyl)-N-(5-fluorot...)
Show SMILES Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c2ccc(cc2)S(=O)(=O)C2CC2)s1 |r|
Show InChI InChI=1S/C20H23FN2O4S2/c21-18-12-22-20(28-18)23-19(24)17(11-13-7-9-27-10-8-13)14-1-3-15(4-2-14)29(25,26)16-5-6-16/h1-4,12-13,16-17H,5-11H2,(H,22,23,24)/t17-/m1/s1
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n/an/an/an/a 130n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251831
PNG
(2-(4-(methylsulfonyl)phenyl)-3-(tetrahydro-2H-pyra...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/C1CCOCC1)\C(=O)Nc1nccs1
Show InChI InChI=1S/C18H20N2O4S2/c1-26(22,23)15-4-2-14(3-5-15)16(12-13-6-9-24-10-7-13)17(21)20-18-19-8-11-25-18/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,19,20,21)/b16-12+
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n/an/an/an/a 2.30E+3n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251392
PNG
((R)-N-(5-fluorothiazol-2-yl)-2-(4-(methylsulfonyl)...)
Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC1CCOCC1)C(=O)Nc1ncc(F)s1 |r|
Show InChI InChI=1S/C18H21FN2O4S2/c1-27(23,24)14-4-2-13(3-5-14)15(10-12-6-8-25-9-7-12)17(22)21-18-20-11-16(19)26-18/h2-5,11-12,15H,6-10H2,1H3,(H,20,21,22)/t15-/m1/s1
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n/an/an/an/a 1.43E+3n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251450
PNG
((R)-2-(4-(cyclopentylsulfonyl)phenyl)-N-(5-fluorot...)
Show SMILES Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c2ccc(cc2)S(=O)(=O)C2CCCC2)s1 |r|
Show InChI InChI=1S/C22H27FN2O4S2/c23-20-14-24-22(30-20)25-21(26)19(13-15-9-11-29-12-10-15)16-5-7-18(8-6-16)31(27,28)17-3-1-2-4-17/h5-8,14-15,17,19H,1-4,9-13H2,(H,24,25,26)/t19-/m1/s1
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n/an/an/an/a 70n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
Hexokinase-4


(Homo sapiens (Human))		BDBM50251390
PNG
((R)-2-(4-(cyclopropylsulfonyl)phenyl)-N-(5-methylt...)
Show SMILES Cc1cnc(NC(=O)[C@H](CC2CCOCC2)c2ccc(cc2)S(=O)(=O)C2CC2)s1 |r|
Show InChI InChI=1S/C21H26N2O4S2/c1-14-13-22-21(28-14)23-20(24)19(12-15-8-10-27-11-9-15)16-2-4-17(5-3-16)29(25,26)18-6-7-18/h2-5,13,15,18-19H,6-12H2,1H3,(H,22,23,24)/t19-/m1/s1
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n/an/an/an/a 580n/an/an/an/a



Oxford OX4 6LT

Curated by ChEMBL


Assay Description
Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay

J Med Chem 51: 4340-5 (2008)


Article DOI: 10.1021/jm8003202
BindingDB Entry DOI: 10.7270/Q2R49QKJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%