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PubChem AID 1632

Compile data set for download or QSAR
Found 16 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


(Trypanosoma brucei)
BDBM10515
PNG
(5-(1,2-dithiolan-3-yl)pentanoic acid | CHEMBL33864...)
Show SMILES OC(=O)CCCCC1CCSS1
Show InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)
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n/an/a 201n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 901n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM40324
PNG
((4Z)-2-nitro-4-[(2-thiazolylhydrazo)methylidene]-1...)
Show SMILES [O-][N+](=O)c1c[c-](C[NH+]=Nc2nccs2)ccc1=O
Show InChI InChI=1S/C10H7N4O3S/c15-9-2-1-7(5-8(9)14(16)17)6-12-13-10-11-3-4-18-10/h1-5H,6H2/q-1/p+1
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n/an/a 2.69E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM34334
PNG
(MLS000055225 | N-[1,3-benzothiazol-2-yl(phenyl)pho...)
Show SMILES O=P(Nc1nccs1)(c1nc2ccccc2s1)c1ccccc1
Show InChI InChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20)
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM47028
PNG
(3-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methy...)
Show SMILES Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C17H18BrNO3S/c1-13-2-4-14(5-3-13)12-19-17(20)10-11-23(21,22)16-8-6-15(18)7-9-16/h2-9H,10-12H2,1H3,(H,19,20)
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n/an/a 3.27E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM47027
PNG
(2-(3-brosylpropanoylamino)benzoic acid methyl este...)
Show SMILES COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C17H16BrNO5S/c1-24-17(21)14-4-2-3-5-15(14)19-16(20)10-11-25(22,23)13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3,(H,19,20)
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n/an/a 3.33E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM47024
PNG
((2E,3E)-3-(3-methoxy-4-oxidanylidene-cyclohexa-2,5...)
Show SMILES COc1cc(C=C(C#N)c2nc3CCCCc3s2)ccc1O
Show InChI InChI=1S/C17H16N2O2S/c1-21-15-9-11(6-7-14(15)20)8-12(10-18)17-19-13-4-2-3-5-16(13)22-17/h6-9,20H,2-5H2,1H3
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n/an/a 4.53E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM34849
PNG
(6-fluoranyl-2-(2-methylphenyl)-1,2-benzothiazol-3-...)
Show SMILES Cc1ccccc1-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C14H10FNOS/c1-9-4-2-3-5-12(9)16-14(17)11-7-6-10(15)8-13(11)18-16/h2-8H,1H3
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n/an/a 4.57E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM47026
PNG
((Z)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-...)
Show SMILES CC(CC\C=C(\C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
Show InChI InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19?,21-,24+,28-,29-,30+/m1/s1
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n/an/a 5.81E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM47023
PNG
(2-methyl-N-undecyl-3-furamide | 2-methyl-N-undecyl...)
Show SMILES CCCCCCCCCCCNC(=O)c1ccoc1C
Show InChI InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-9-10-11-13-18-17(19)16-12-14-20-15(16)2/h12,14H,3-11,13H2,1-2H3,(H,18,19)
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n/an/a 6.41E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM46667
PNG
(2-phenyl-1,2-benzothiazol-3-one | 2-phenyl-1,2-ben...)
Show SMILES O=c1n(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM34709
PNG
(MLS000567780 | N-(1-adamantyl)-2-(3-keto-1,2-benzo...)
Show SMILES O=C(Cn1sc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H22N2O2S/c22-17(11-21-18(23)15-3-1-2-4-16(15)24-21)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,22)
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n/an/a 1.07E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM43272
PNG
(4-chloranyl-2-[(4-methoxyphenyl)carbonylamino]benz...)
Show SMILES COc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1C(O)=O
Show InChI InChI=1S/C15H12ClNO4/c1-21-11-5-2-9(3-6-11)14(18)17-13-8-10(16)4-7-12(13)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
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n/an/a 1.58E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM29632
PNG
(2-[2-(3-keto-1,2-benzothiazol-2-yl)thiazol-4-yl]ac...)
Show SMILES CCOC(=O)Cc1csc(n1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H12N2O3S2/c1-2-19-12(17)7-9-8-20-14(15-9)16-13(18)10-5-3-4-6-11(10)21-16/h3-6,8H,2,7H2,1H3
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n/an/a 3.66E+4n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM47025
PNG
((4E)-4-[(5-butyl-2-thienyl)methylene]-3-phenyl-2-i...)
Show SMILES CCCCc1ccc(\C=C2\C(=O)ON=C2c2ccccc2)s1
Show InChI InChI=1S/C18H17NO2S/c1-2-3-9-14-10-11-15(22-14)12-16-17(19-21-18(16)20)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3/b16-12+
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
hexokinase


(Trypanosoma brucei)
BDBM34960
PNG
(2-(1,3-thiazol-2-yl)-1,2-benzothiazol-3-one | 2-(2...)
Show SMILES O=c1n(sc2ccccc12)-c1nccs1
Show InChI InChI=1S/C10H6N2OS2/c13-9-7-3-1-2-4-8(7)15-12(9)10-11-5-6-14-10/h1-6H
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Pittsburgh Molecular Library Screening Center

Curated by PubChem BioAssay


Assay Description
Excerpt from MH082340 application (Dr. James Morris, Clemson University) Trypanosoma brucei, the digenic protozoan parasite that causes African sleep...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2N29VCW
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%