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Found 1548 hits Enz. Inhib. hit(s) with Target = 'Hexokinase'   
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


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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400n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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500n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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600n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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1.20E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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1.20E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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1.70E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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1.70E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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2.40E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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2.60E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43835
PNG
(Glucosamine derivative, 8 | MLS000582359 | N-cyclo...)
Show SMILES [O-][N+](=O)c1ccc(N2CCCCC2)c(c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C18H25N3O3/c22-18(19-14-7-3-1-4-8-14)16-13-15(21(23)24)9-10-17(16)20-11-5-2-6-12-20/h9-10,13-14H,1-8,11-12H2,(H,19,22)
KEGG

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2.80E+3 -31.7 5.00E+5n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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2.80E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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2.80E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase-2


(Homo sapiens)
BDBM50169013
PNG
(CHEMBL3805703)
Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15?/s2
PDB

UniProtKB/SwissProt

antibodypedia
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2.90E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) assessed as formation of G6P by continuou...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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2.90E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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3.30E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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3.40E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50180152
PNG
((9-ethyl-9H-3-carbazolyl)-aminomethylene-1,1-bisph...)
Show SMILES CCn1c2ccccc2c2cc(NC(P(O)(O)=O)P(O)(O)=O)ccc12
Show InChI InChI=1S/C15H18N2O6P2/c1-2-17-13-6-4-3-5-11(13)12-9-10(7-8-14(12)17)16-15(24(18,19)20)25(21,22)23/h3-9,15-16H,2H2,1H3,(H2,18,19,20)(H2,21,22,23)
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4.30E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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4.30E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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6.00E+3n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43833
PNG
(2-hydroxy-N''''-(3-keto-5,5-dimethyl-cyclohexen-1-...)
Show SMILES CC1(C)CC(=O)C=C(C1)NNC(=O)c1ccccc1O
Show InChI InChI=1S/C15H18N2O3/c1-15(2)8-10(7-11(18)9-15)16-17-14(20)12-5-3-4-6-13(12)19/h3-7,16,19H,8-9H2,1-2H3,(H,17,20)
KEGG

UniProtKB/TrEMBL

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8.00E+3 -29.1 2.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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1.05E+4n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50173799
PNG
((3-bromo-phenyl)-aminomethylene-1,1-bisphosphonate...)
Show SMILES OP(O)(=O)C(Nc1cccc(Br)c1)P(O)(O)=O
Show InChI InChI=1S/C7H10BrNO6P2/c8-5-2-1-3-6(4-5)9-7(16(10,11)12)17(13,14)15/h1-4,7,9H,(H2,10,11,12)(H2,13,14,15)
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1.06E+4n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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1.14E+4n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2 by competitive inhibition assay


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43832
PNG
(2-phenylcyclopropane-1,1-dicarboxylic acid diethyl...)
Show SMILES CCOC(=O)C1(CC1c1ccccc1)C(=O)OCC
Show InChI InChI=1S/C15H18O4/c1-3-18-13(16)15(14(17)19-4-2)10-12(15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
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1.90E+4 -26.9 4.00E+5n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43834
PNG
(2-methoxy-4-[[4-(4-methylphenyl)-1-piperazinyl]met...)
Show SMILES COc1cc(CN2CCN(CC2)c2ccc(C)cc2)cc(c1O)[N+]([O-])=O
Show InChI InChI=1S/C19H23N3O4/c1-14-3-5-16(6-4-14)21-9-7-20(8-10-21)13-15-11-17(22(24)25)19(23)18(12-15)26-2/h3-6,11-12,23H,7-10,13H2,1-2H3
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2.50E+4 -26.3 3.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43838
PNG
(4-O-[5-bromo-2-cyclopropyl-3-(4-methoxyphenyl)-7-m...)
Show SMILES COC(=O)CCC(=O)OC1(C)C(=O)C(Br)=C2C=C(N(C=C2C1=O)C1CC1)c1ccc(OC)cc1
Show InChI InChI=1S/C25H24BrNO7/c1-25(34-21(29)11-10-20(28)33-3)23(30)18-13-27(15-6-7-15)19(12-17(18)22(26)24(25)31)14-4-8-16(32-2)9-5-14/h4-5,8-9,12-13,15H,6-7,10-11H2,1-3H3
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3.00E+4 -25.8 3.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma cruzi)
BDBM50098386
PNG
((1-hydroxy-1-phosphono-2-pyridin-4-yl-ethyl)-phosp...)
Show SMILES OC(Cc1ccncc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-1-3-8-4-2-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
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4.39E+4n/an/an/an/an/an/an/an/a



Instituto Venezolano de Investigaciones Cient£ficas

Curated by ChEMBL


Assay Description
Inhibition of glycosomal Trypanosoma cruzi hexokinase in presence of D-glucose, 1 mM ATP and 3 mM MgCl2


J Biol Chem 282: 12377-87 (2007)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43837
PNG
((4S,5R,6R)-1-(2-ethoxy-2-keto-ethyl)-2-keto-6-meth...)
Show SMILES CCOC(=O)CN1[C@H](C)[C@@H]([C@H](CCc2ccccc2)NC1=O)C(=O)OC
Show InChI InChI=1S/C19H26N2O5/c1-4-26-16(22)12-21-13(2)17(18(23)25-3)15(20-19(21)24)11-10-14-8-6-5-7-9-14/h5-9,13,15,17H,4,10-12H2,1-3H3,(H,20,24)/t13-,15+,17+/m1/s1
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7.00E+4 -23.7 3.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43836
PNG
(Glucosamine derivative, 9 | MLS000580208 | N-(2,5-...)
Show SMILES COc1ccc(OC)c(NC(=O)c2ccccc2NS(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C24H21N3O5S/c1-31-17-12-13-21(32-2)20(15-17)26-24(28)18-9-3-4-10-19(18)27-33(29,30)22-11-5-7-16-8-6-14-25-23(16)22/h3-15,27H,1-2H3,(H,26,28)
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1.00E+5 -22.8 4.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43829
PNG
(Glucosamine derivative, 2 | MLS000568543 | SMR0001...)
Show SMILES Oc1ccccc1N1CCN(CC1)C(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C20H19N3O2/c24-19-8-4-3-7-18(19)22-11-13-23(14-12-22)20(25)17-10-9-15-5-1-2-6-16(15)21-17/h1-10,24H,11-14H2
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1.00E+5 -22.8 6.00E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43830
PNG
(5-(amoxymethyl)-3-[2-[(4-phenylthiazol-2-yl)hydraz...)
Show SMILES CCCCCOCC1CC(CC(C)N=Nc2nc(cs2)-c2ccccc2)C(=O)O1
Show InChI InChI=1S/C22H29N3O3S/c1-3-4-8-11-27-14-19-13-18(21(26)28-19)12-16(2)24-25-22-23-20(15-29-22)17-9-6-5-7-10-17/h5-7,9-10,15-16,18-19H,3-4,8,11-14H2,1-2H3
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1.05E+5 -22.7 4.50E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43831
PNG
(5-(4-fluorobenzyl)-4-keto-6,7-dihydropyrazolo[1,5-...)
Show SMILES COC(=O)c1cc2C(=O)N(Cc3ccc(F)cc3)CCn2n1
Show InChI InChI=1S/C15H14FN3O3/c1-22-15(21)12-8-13-14(20)18(6-7-19(13)17-12)9-10-2-4-11(16)5-3-10/h2-5,8H,6-7,9H2,1H3
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1.14E+5 -22.5 1.80E+6n/an/an/an/an/a25



Groupe de Chimie Organique Biologique, Laboratoire Synthése Physico-Chimie des Molécules d'Inérêt Biologique



Assay Description
Competitive inhibition assay for glucosamine derivatives on hexokinase from trypanosoma brucei. The inhibition of hexokinase by compounds was measur...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type II


(Rattus norvegicus)
BDBM50367096
PNG
(CHEMBL609929)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(25)9(23)5(36-15)1-34-40(28,29)38-42(32,33)39-41(30,31)35-2-6-8(22)10(24)12(26)16(27)37-6/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H,32,33)(H2,17,18,19)/t5-,6+,8+,9-,10-,11-,12+,15?,16-/m1/s1
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2.20E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition constant Ki against Hexokinase, type II


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054107
PNG
(CHEMBL3319533)
Show SMILES Cn1cc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6N7O3S/c1-32-12-13(9-31-32)16-8-14(19(35,20(22,23)24)21(25,26)27)10-30-18(16)33-4-6-34(7-5-33)38(36,37)15-2-3-17(28)29-11-15/h2-3,8-12,35H,4-7H2,1H3,(H2,28,29)
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n/an/a 1n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447276
PNG
(CHEMBL3113985)
Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1C2CCC1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)17-4-6-18(7-5-17)29-11-10-28(36(32,33)22-3-2-12-35-22)13-21(29)14-30-19-8-9-20(30)16-34-15-19/h2-7,12,19-21,31H,8-11,13-16H2,1H3/t19?,20?,21-,23?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447275
PNG
(CHEMBL3114185)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054106
PNG
(CHEMBL3319534)
Show SMILES CCn1cc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H23F6N7O3S/c1-2-34-13-14(10-32-34)17-9-15(20(36,21(23,24)25)22(26,27)28)11-31-19(17)33-5-7-35(8-6-33)39(37,38)16-3-4-18(29)30-12-16/h3-4,9-13,36H,2,5-8H2,1H3,(H2,29,30)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054052
PNG
(CHEMBL3319549)
Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cccnc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H20F6N6O3S/c23-21(24,25)20(35,22(26,27)28)15-10-17(14-2-1-5-30-11-14)19(32-12-15)33-6-8-34(9-7-33)38(36,37)16-3-4-18(29)31-13-16/h1-5,10-13,35H,6-9H2,(H2,29,31)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50053952
PNG
(CHEMBL3319529)
Show SMILES COCC#Cc1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6N5O4S/c1-36-10-2-3-14-11-15(19(33,20(22,23)24)21(25,26)27)12-30-18(14)31-6-8-32(9-7-31)37(34,35)16-4-5-17(28)29-13-16/h4-5,11-13,33H,6-10H2,1H3,(H2,28,29)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054097
PNG
(CHEMBL3319540)
Show SMILES Cc1csc(c1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H21F6N5O3S2/c1-13-8-17(37-12-13)16-9-14(20(34,21(23,24)25)22(26,27)28)10-31-19(16)32-4-6-33(7-5-32)38(35,36)15-2-3-18(29)30-11-15/h2-3,8-12,34H,4-7H2,1H3,(H2,29,30)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447273
PNG
(CHEMBL3114186)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20-/m0/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447274
PNG
(CHEMBL3114183)
Show SMILES CC#CC1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054057
PNG
(CHEMBL3319544)
Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccccc1O)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F6N5O4S/c24-22(25,26)21(36,23(27,28)29)14-11-17(16-3-1-2-4-18(16)35)20(32-12-14)33-7-9-34(10-8-33)39(37,38)15-5-6-19(30)31-13-15/h1-6,11-13,35-36H,7-10H2,(H2,30,31)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054063
PNG
(CHEMBL3319542)
Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccccc1F)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F7N5O3S/c24-18-4-2-1-3-16(18)17-11-14(21(36,22(25,26)27)23(28,29)30)12-33-20(17)34-7-9-35(10-8-34)39(37,38)15-5-6-19(31)32-13-15/h1-6,11-13,36H,7-10H2,(H2,31,32)
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n/an/a 7n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054094
PNG
(CHEMBL3319541)
Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H21F6N5O3S/c24-22(25,26)21(35,23(27,28)29)16-12-18(15-4-2-1-3-5-15)20(32-13-16)33-8-10-34(11-9-33)38(36,37)17-6-7-19(30)31-14-17/h1-7,12-14,35H,8-11H2,(H2,30,31)
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n/an/a 7n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447272
PNG
(CHEMBL3113980)
Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)

More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM50169038
PNG
(CHEMBL3804841)
Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C#N)C(=O)N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O
Show InChI InChI=1/C27H25Cl2N3O8S/c1-39-18-10-16(15-7-5-14(12-30)6-8-15)9-17(11-18)26(35)32-23-25(34)24(33)20(40-27(23)36)13-31-41(37,38)21-4-2-3-19(28)22(21)29/h2-11,20,23-25,27,31,33-34,36H,13H2,1H3,(H,32,35)/t20-,23-,24-,25-,27?/s2
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type I


(Homo sapiens)
BDBM50169033
PNG
(CHEMBL3806069)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1
Show InChI InChI=1/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26?/s2
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase-2


(Homo sapiens)
BDBM50169042
PNG
(CHEMBL3806103)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccc(Cl)cc1
Show InChI InChI=1/C24H23Cl3N2O8S2/c25-15-9-7-13(8-10-15)14-3-1-4-16(11-14)38(33,34)29-21-23(31)22(30)18(37-24(21)32)12-28-39(35,36)19-6-2-5-17(26)20(19)27/h1-11,18,21-24,28-32H,12H2/t18-,21-,22-,23-,24?/s2
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...


Citation and Details
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50054059
PNG
(CHEMBL3319543)
Show SMILES Nc1ccc(cn1)S(=O)(=O)N1CCN(CC1)c1ncc(cc1-c1cccc(F)c1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F7N5O3S/c24-16-3-1-2-14(10-16)18-11-15(21(36,22(25,26)27)23(28,29)30)12-33-20(18)34-6-8-35(9-7-34)39(37,38)17-4-5-19(31)32-13-17/h1-5,10-13,36H,6-9H2,(H2,31,32)
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n/an/a 8n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein...


J Med Chem 57: 5949-64 (2014)

More data for this
Ligand-Target Pair
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