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There are 9 purchasable compounds for target: Hexokinase

Wt: 283.1
BDBM12576
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Wt: 262.3
BDBM43832
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Wt: 274.3
BDBM43833
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Wt: 357.4
BDBM43834
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Wt: 331.4
BDBM43835
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Wt: 463.5
BDBM43836
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Wt: 336.4
BDBM43828
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Wt: 333.3
BDBM43829
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Wt: 303.2
BDBM43831
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 12576,43832,43833,43834,43835,43836,43828,43829,43831   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
2.80E+3 -7.57 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 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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PC cid
PC sid
UniChem
PubMed
8.00E+3 -6.95 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 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
KEGG

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
1.90E+4 -6.44 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
KEGG

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
2.50E+4 -6.27 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)
KEGG

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
1.00E+5 -5.45 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
KEGG

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
1.00E+5 -5.45 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)
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
KEGG

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
1.14E+5 -5.38 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


(Trypanosoma cruzi)
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/a 3.31E+12n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi hexokinase


J Med Chem 49: 215-23 (2006)

More data for this
Ligand-Target Pair
Hexokinase


(Trypanosoma brucei)
BDBM43828
PNG
(2-[(4-fluorobenzyl)thio]-N-(4,5,6,7-tetrahydro-1,3...)
Show SMILES Fc1ccc(CSCC(=O)Nc2nc3CCCCc3s2)cc1
Show InChI InChI=1S/C16H17FN2OS2/c17-12-7-5-11(6-8-12)9-21-10-15(20)19-16-18-13-3-1-2-4-14(13)22-16/h5-8H,1-4,9-10H2,(H,18,19,20)
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
n/an/a 8.00E+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

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 12576,43832,43833,43834,43835,43836,43828,43829,43831
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Farnesyl Diphosphate Synthase (FPPS)

(Trypanosoma brucei)
BDBM12576
JPEG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
GoogleScholar
PDB
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-9.69-0.846-8.867.127.4026.9



University of Illinois at Urbana-Champaign





J Am Chem Soc 128: 3524-5 (2006)

Farnesyl Diphosphate Synthase (FPPS)

(Trypanosoma brucei)
BDBM12576
JPEG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
GoogleScholar
PDB
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
-8.671.73-10.46.368.526.9



University of Illinois at Urbana-Champaign





J Am Chem Soc 128: 3524-5 (2006)