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(1R,2R)-1-O-(2-acetylamino-2-deoxy-alpha-D-glucopyranosyl)-cyclohexanediol 2-(1,2-di-O-hexadecanoyl-sn-glycerol 3-phosphate)
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competitive
(1R,2R)-1-O-(2-acetylamino-2-deoxy-beta-D-glucopyranosyl)-cyclohexanediol 2-(1,2-di-O-hexadecanoyl-sn-glycerol 3-phosphate)
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(1R,2R)-1-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-cyclohexanediol 2-(1,2-di-O-hexadecanoyl-sn-glycerol 3-phosphate)
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(1R,2R)-1-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-cyclohexanediol 2-(1,2-di-O-hexadecanoyl-sn-glycerol 3-phosphate)
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(1R,2R)-2-((2-deoxy-2-[(hydroxycarbamoyl)amino]-beta-D-glucopyranosyl)oxy)cyclohexyl octadecyl phosphate
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(1R,2R)-2-[(2-acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]cyclohexyl octadecyl phosphate
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(1R,2R)-2-[(2-acetylamino-2-deoxy-alpha-D-glucopyranosyl)oxy]cyclohexyl octadecyl phosphate
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(1R,2R)-2-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]cyclohexyl octadecyl phosphate
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(1R,2R)-2-[(2-amino-2-deoxy-beta-D-glucopyranosyl)oxy]cyclohexyl octadecyl phosphate
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(1R,2R,3S,4R,5R,6R)-2-([2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl]oxy)-3,4,5,6-tetrahydroxycyclohexyl octadecyl hydrogen phosphate
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(1R,2S,3R,4R,5R)-4-(prop-2-en-1-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3-diyl diacetate
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(2R)-3-{[{[(1R,2R,3S,4R,5R,6R)-2-{[2-(carbamoylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}-3,4,5,6-tetrahydroxycyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
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1,3,4,6-tetra-O-acetyl-2-C-allyl-2-deoxy-alpha-D-glucopyranose
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1,3,4,6-tetra-O-acetyl-2-C-carboxymethyl-2-deoxy-alpha-D-glucopyranose
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1,3,4,6-tetra-O-acetyl-2-deoxy-2-C-formylmethyl-alpha-Dglucopyranose
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1,5-anhydro-2-(carboxymethyl)-2-deoxy-D-glucitol
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1,5-anhydro-2-C-(carboxymethyl N-hydroxyamide)-2-deoxy-D-glucitol
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1,5-anhydro-2-C-carboxymethyl-2-deoxy-D-glucitol
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1,5-anhydro-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-3-O-phenyl-D-glucitol
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1,5-anhydro-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-D-glucitol
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1,5-anhydro-3-O-benzoyl-2-C-carboxymethyl-2-deoxy-D-glucitol
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1,5-anhydro-3-O-benzyl-2-(carboxymethyl)-2-deoxy-D-glucitol
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1,5-anhydro-3-O-benzyl-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-D-glucitol
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1,5-anhydro-3-O-benzyl-4,6-O-benzylidene-2-(carboxymethyl)-2-deoxy-D-glucitol
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1,5-anhydro-3-O-benzyl-4,6-O-benzylidene-2-[2-[(benzyloxy)amino]-2-oxoethyl]-2-deoxy-D-glucitol
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1,5-anhydro-4,6-O-benzylidene-2-(carboxymethyl)-2-deoxy-D-glucitol
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1,5-anhydro-4,6-O-benzylidene-2-deoxy-2-prop-2-en-1-yl-D-glucitol
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1,5-anhydro-4,6-O-benzylidene-2-[2-[(benzyloxy)amino]-2-oxoethyl]-2-deoxy-D-glucitol
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1-acetyl-N-[4-hydroxy-3-(hydroxycarbamoyl)phenyl]piperidine-4-carboxamide
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40% inhibition at 1 mM
1-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-2-hydroxyethan-1-one
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2-(2,4-dichlorophenoxy)-N-hydroxyacetamide
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2-(carboxymethyl)-2-deoxy-D-glucopyranose
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2-C-carboxymethyl-2-deoxy-D-glucopyranose
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2-deoxy-2-ureido-D-galactosylalpha1-6-D-myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
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suicide inhibitor, 50% inihibition at 0.0002 mM
2-deoxy-2-ureido-D-glucosyl-alpha1-6-D-myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
2-deoxy-2-ureido-D-glucosyl-beta1-6-D-myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
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50% inhibition at about 8 nM
2-deoxy-2-ureido-D-glucosylalpha1-6-D-(2-O-octyl)myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
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50% inhibition at about 8 nM
2-deoxy-2-ureido-D-glucosylbeta1-6-D-myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
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suicide inhibitor, 50% inihibition at 0.0002 mM
2-hydroxybenzoic acid
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97% inhibition at 1 mM
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-hydroxypropanamide
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4-(2,4-dichlorophenoxy)-N-hydroxybutanamide
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4-bromo-N,2-dihydroxybenzamide
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86% inhibition at 1 mM
4-bromo-N-hydroxybenzamide
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9.6% inhibition at 1 mM
5-((tert-butoxycarbonyl)amino)-2-hydroxybenzoic acid
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5-amino-N-(benzyloxy)-2-hydroxybenzamide
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5-benzamido-N,2-dihydroxybenzamide
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96% inhibition at 1 mM
5-[(cyclohexanecarbonyl)amino]-N,2-dihydroxybenzamide
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99% inhibition at 1 mM
EDTA
complete inhibition at 10 mM, the enzyme irreversibly loses activity upon incubation with a metal chelator
ethambutol
docking study, the effective enzyme inhibitor may be useful in the treatment of African sleeping sickness
metaraminol
docking study, the effective enzyme inhibitor may be useful in the treatment of African sleeping sickness
N,2-dihydroxy-5-(4-methylbenzamido)benzamide
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62% inhibition at 1 mM
N,2-dihydroxy-5-(octadecanoylamino)benzamide
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25% inhibition at 1 mM
N,N-diethylethanaminium (1R,2R)-2-(2-acetamido-3-hydroxypropoxy)cyclohexyl octadecyl phosphate
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N,N-diethylethanaminium 1-D-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]-myo-inosityl octadecyl phosphate
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N-((1R,2R)-2-[(2-acetamido-2-deoxy-alpha-D-glucopyranosyl)oxy]cyclohexyl)octadecane-1-sulfonamide
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N-((1R,2R)-2-[(2-acetamido-2-deoxy-beta-D-glucopyranosyl)oxy]cyclohexyl)octadecane-1-sulfonamide
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N-(1R,2R)-2-O-(2-amino-2-deoxy-alpha-D-glucopyranosyl)-cyclohexyloctadecane-1-sulphonamide
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N-(1R,2R)-2-O-(2-amino-2-deoxy-beta-D-glucopyranosyl)-cyclohexyloctadecane-1-sulphonamide
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N-dimethyl-D-glucosyl-phosphatidylinositol
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0.001 mM, complete inhibition
N-hydroxy-N'-(4-methoxyphenyl)urea
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N-hydroxybenzamide
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25% inhibition at 1 mM
N-[4-hydroxy-3-(hydroxycarbamoyl)phenyl]-2H-1,3-benzodioxole-5-carboxamide
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86% inhibition at 1 mM
N-[4-hydroxy-3-(hydroxycarbamoyl)phenyl]oxane-4-carboxamide
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56% inhibition at 1 mM
N-[4-hydroxy-3-(hydroxycarbamoyl)phenyl][1,1'-biphenyl]-4-carboxamide
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75% inhibition at 1 mM
phenyl 2-(carbamoylamino)-2-deoxy-1-thio-beta-D-glucopyranoside
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phenyl 2-(carboxymethyl)-2-deoxy-1-thio-alpha-D-glucopyranoside
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phenyl 2-(N-aminocarbonyl)amino-2-deoxy-1-thio-beta-Dglucopyranoside
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phenyl 2-amino-2-deoxy-1-thio-beta-D-glucopyranoside
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phenyl 2-C-carboxymethyl-2-deoxy-1-thio-alpha-Dglucopyranoside
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phenyl 2-C-carboxymethyl-2-deoxy-1-thio-beta-Dglucopyranoside
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phenyl 3,4,6-tri-O-acetyl-2-C-allyl-2-deoxy-1-thio-alpha-D-glucopyranoside
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phenyl 3,4,6-tri-O-acetyl-2-C-allyl-2-deoxy-1-thio-beta-D-glucopyranoside
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phenyl 3,4,6-tri-O-acetyl-2-C-carboxymethyl-2-deoxy-1-thio-alpha-D-glucopyranoside
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phenyl 3,4,6-tri-O-acetyl-2-C-carboxymethyl-2-deoxy-1-thio-beta-D-glucopyranoside
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phenyl 3,4,6-tri-O-acetyl-2-deoxy-2-C-formylmethyl-1-thio-alpha-D-glucopyranoside
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phenyl 3,4,6-tri-O-acetyl-2-deoxy-2-C-formylmethyl-1-thio-beta-D-glucopyranoside
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salicylic hydroxamic acid
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enzyme inhibitor with high ligand efficiency, proposed mode of action, overview
tert-butyl (3-((benzyloxy)carbamoyl)-4-hydroxyphenyl)carbamate
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triethylammonium 1R,2R-1-O-[2-C-(carboxymethyl N-hydroxyamide)-2-deoxy-beta-D-glucopyranosyl]-cyclohexanediol 2-(n-octadecylphosphate)
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triethylammonium trans-2-(2-amino-3-hydroxypropoxy)-cyclohexyl n-octadecyl phosphate
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2-deoxy-2-ureido-D-glucosyl-alpha1-6-D-myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
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50% inhibition between 0.0001 and 0.001 mM
2-deoxy-2-ureido-D-glucosyl-alpha1-6-D-myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
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50% inhibition at 8 nM
additional information
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treatment with EDTA consistently causes up to 2% reduction in activity, the activity is not significantly affected by treatment with 1,10-phenanthroline
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additional information
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not inhibitory up to 0.1 mM: 2-deoxy-2-ureido-D-glucosyl-beta1-6-D-myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol, 2-deoxy-2-ureido-D-glucosylalpha1-6-D-(2-O-octyl)myo-inositol-1-phosphoryl-sn-1,2-dipalmitoylglycerol
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additional information
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inhibitor identification via zinc binding fragment screening, structure activity relationship, hydroxamic acid and 2-OH are essential for potency, substitution is tolerated at the 4- and 5-positions. No inhibition by 2-bromo-N-hydroxybenzamide and 2-amino-N-hydroxybenzamide
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additional information
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(1R,2R)-1-O-(2-acetylamino-2-deoxy-beta-D-glucopyranosyl)-cyclohexanediol 2-(1,2-di-O-hexadecanoyl-sn-glycerol 3-phosphate) is neither a substrate nor an inhibitor
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additional information
inhibitor search by structural based virtual screening (SBVS), molecular modeling, and docking study, overview
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additional information
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inhibitor search by structural based virtual screening (SBVS), molecular modeling, and docking study, overview
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