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PubMed code 19144516

Compile data set for download or QSAR
Found 21 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
Trans-sialidase


(Trypanosoma cruzi)		BDBM50118216
PNG
((4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl di...)
Show SMILES Cc1ncc(COP(O)(O)=O)c(C=O)c1O
Show InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
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 7.30E+6n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM4706
PNG
((2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:7|
Show InChI InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
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 1.23E+7n/an/an/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266507
PNG
(3-(benzo[d]thiazol-2-yl)-4-(2,5-dimethylphenyl)but...)
Show SMILES Cc1ccc(C)c(\C=C(/CC([O-])=O)c2nc3ccccc3s2)c1
Show InChI InChI=1S/C19H17NO2S/c1-12-7-8-13(2)14(9-12)10-15(11-18(21)22)19-20-16-5-3-4-6-17(16)23-19/h3-10H,11H2,1-2H3,(H,21,22)/p-1/b15-10+
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n/an/a 1.20E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266479
PNG
(3-(benzo[d]thiazol-2-yl)-4-(3-fluorophenyl)but-3-e...)
Show SMILES [O-]C(=O)C\C(=C/c1cccc(F)c1)c1nc2ccccc2s1
Show InChI InChI=1S/C17H12FNO2S/c18-13-5-3-4-11(9-13)8-12(10-16(20)21)17-19-14-6-1-2-7-15(14)22-17/h1-9H,10H2,(H,20,21)/p-1/b12-8+
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n/an/a 1.20E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266386
PNG
(3-(benzo[d]thiazol-2-yl)-4-(2-isopropoxyphenyl)but...)
Show SMILES CC(C)Oc1ccccc1\C=C(/CC([O-])=O)c1nc2ccccc2s1
Show InChI InChI=1S/C20H19NO3S/c1-13(2)24-17-9-5-3-7-14(17)11-15(12-19(22)23)20-21-16-8-4-6-10-18(16)25-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b15-11+
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n/an/a 1.50E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266509
PNG
(3-(benzo[d]thiazol-2-yl)-4-(3-(trifluoromethyl)phe...)
Show SMILES [O-]C(=O)C\C(=C/c1cccc(c1)C(F)(F)F)c1nc2ccccc2s1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)13-5-3-4-11(9-13)8-12(10-16(23)24)17-22-14-6-1-2-7-15(14)25-17/h1-9H,10H2,(H,23,24)/p-1/b12-8+
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n/an/a 1.50E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266506
PNG
(3-(benzo[d]thiazol-2-yl)-4-(2-ethoxyphenyl)but-3-e...)
Show SMILES CCOc1ccccc1\C=C(/CC([O-])=O)c1nc2ccccc2s1
Show InChI InChI=1S/C19H17NO3S/c1-2-23-16-9-5-3-7-13(16)11-14(12-18(21)22)19-20-15-8-4-6-10-17(15)24-19/h3-11H,2,12H2,1H3,(H,21,22)/p-1/b14-11+
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n/an/a 1.60E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266478
PNG
(3-(benzo[d]thiazol-2-yl)-4-(3,4-dimethoxyphenyl)bu...)
Show SMILES COc1ccc(\C=C(/CC([O-])=O)c2nc3ccccc3s2)cc1OC
Show InChI InChI=1S/C19H17NO4S/c1-23-15-8-7-12(10-16(15)24-2)9-13(11-18(21)22)19-20-14-5-3-4-6-17(14)25-19/h3-10H,11H2,1-2H3,(H,21,22)/p-1/b13-9+
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n/an/a 1.80E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266444
PNG
(2-(4,5-dimethyl-3-(propoxycarbonyl)thiophen-2-ylca...)
Show SMILES CCCOC(=O)c1c(C)c(C)sc1NC(=O)C1CCCCC1C([O-])=O
Show InChI InChI=1S/C18H25NO5S/c1-4-9-24-18(23)14-10(2)11(3)25-16(14)19-15(20)12-7-5-6-8-13(12)17(21)22/h12-13H,4-9H2,1-3H3,(H,19,20)(H,21,22)/p-1
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n/an/a 2.10E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266334
PNG
(2-(2-acetyl-5-tert-butylthiophen-3-ylcarbamoyl)ben...)
Show SMILES CC(=O)c1sc(cc1NC(=O)c1ccccc1C([O-])=O)C(C)(C)C
Show InChI InChI=1S/C18H19NO4S/c1-10(20)15-13(9-14(24-15)18(2,3)4)19-16(21)11-7-5-6-8-12(11)17(22)23/h5-9H,1-4H3,(H,19,21)(H,22,23)/p-1
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n/an/a 2.70E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266335
PNG
((5-(2-(benzo[d][1,3]dioxol-5-ylamino)-2-oxoethylth...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)[N-]c1nnc(SCC(=O)Nc2ccc3OCOc3c2)s1
Show InChI InChI=1S/C18H16N4O5S3/c1-11-2-5-13(6-3-11)30(24,25)22-17-20-21-18(29-17)28-9-16(23)19-12-4-7-14-15(8-12)27-10-26-14/h2-8H,9-10H2,1H3,(H2,19,20,22,23)/p-1
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n/an/a 2.80E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266510
PNG
(2-(2-acetylthiophen-3-ylcarbamoyl)benzoate | cid_2...)
Show SMILES CC(=O)c1sccc1NC(=O)c1ccccc1C([O-])=O
Show InChI InChI=1S/C14H11NO4S/c1-8(16)12-11(6-7-20-12)15-13(17)9-4-2-3-5-10(9)14(18)19/h2-7H,1H3,(H,15,17)(H,18,19)/p-1
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n/an/a 2.90E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266386
PNG
(3-(benzo[d]thiazol-2-yl)-4-(2-isopropoxyphenyl)but...)
Show SMILES CC(C)Oc1ccccc1\C=C(/CC([O-])=O)c1nc2ccccc2s1
Show InChI InChI=1S/C20H19NO3S/c1-13(2)24-17-9-5-3-7-14(17)11-15(12-19(22)23)20-21-16-8-4-6-10-18(16)25-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b15-11+
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n/an/a 2.90E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by TIA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266477
PNG
(3-(benzo[d]thiazol-2-yl)-4-(3-methoxyphenyl)but-3-...)
Show SMILES COc1cccc(\C=C(/CC([O-])=O)c2nc3ccccc3s2)c1
Show InChI InChI=1S/C18H15NO3S/c1-22-14-6-4-5-12(10-14)9-13(11-17(20)21)18-19-15-7-2-3-8-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/p-1/b13-9+
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n/an/a 3.10E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by MuNANA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266506
PNG
(3-(benzo[d]thiazol-2-yl)-4-(2-ethoxyphenyl)but-3-e...)
Show SMILES CCOc1ccccc1\C=C(/CC([O-])=O)c1nc2ccccc2s1
Show InChI InChI=1S/C19H17NO3S/c1-2-23-16-9-5-3-7-13(16)11-14(12-18(21)22)19-20-15-8-4-6-10-17(15)24-19/h3-11H,2,12H2,1H3,(H,21,22)/p-1/b14-11+
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n/an/a 4.20E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by TIA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM4733
PNG
(5-Acetylamino-6-aminopyridine-2-carboxylic acid | ...)
Show SMILES CC(=O)Nc1ccc(nc1N)C(O)=O
Show InChI InChI=1S/C8H9N3O3/c1-4(12)10-5-2-3-6(8(13)14)11-7(5)9/h2-3H,1H3,(H2,9,11)(H,10,12)(H,13,14)
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n/an/a 4.40E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266508
PNG
(3-(benzo[d]thiazol-2-yl)-4-(3-hydroxyphenyl)but-3-...)
Show SMILES Oc1cccc(\C=C(/CC([O-])=O)c2nc3ccccc3s2)c1
Show InChI InChI=1S/C17H13NO3S/c19-13-5-3-4-11(9-13)8-12(10-16(20)21)17-18-14-6-1-2-7-15(14)22-17/h1-9,19H,10H2,(H,20,21)/p-1/b12-8+
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n/an/a 5.20E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase by TIA assay

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266705
PNG
(4-acetamido-3-(hydroxymethyl)benzoate)
Show SMILES CC(=O)Nc1ccc(cc1CO)C([O-])=O
Show InChI InChI=1S/C10H11NO4/c1-6(13)11-9-3-2-7(10(14)15)4-8(9)5-12/h2-4,12H,5H2,1H3,(H,11,13)(H,14,15)/p-1
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n/an/a 5.40E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50377984
PNG
(Cephulac Syrup | Cholac | Chronulac | Constilac | ...)
Show SMILES OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
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n/an/a 5.70E+5n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266707
PNG
((3S,4S,5R)-4-acetamido-3,5-dihydroxycyclohex-1-eny...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)CC(=C[C@@H]1O)P([O-])(=O)CCO[C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@@H]1O |r,c:8|
Show InChI InChI=1S/C16H28NO11P/c1-7(19)17-12-9(20)4-8(5-10(12)21)29(25,26)3-2-27-15-13(22)11(6-18)28-16(24)14(15)23/h4,9-16,18,20-24H,2-3,5-6H2,1H3,(H,17,19)(H,25,26)/p-1/t9-,10-,11+,12-,13-,14+,15-,16?/m0/s1
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n/an/a 1.50E+6n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
Trans-sialidase


(Trypanosoma cruzi)		BDBM50266703
PNG
(ethyl (3S,4R,5R)-4-acetamido-3-hydroxy-5-(2-hydrox...)
Show SMILES CCOP([O-])(=O)C1=C[C@H](O)[C@@H](NC(C)=O)[C@@H](C1)OCCO |r,t:6|
Show InChI InChI=1S/C12H22NO7P/c1-3-20-21(17,18)9-6-10(16)12(13-8(2)15)11(7-9)19-5-4-14/h6,10-12,14,16H,3-5,7H2,1-2H3,(H,13,15)(H,17,18)/p-1/t10-,11+,12+/m0/s1
PDB

UniProtKB/TrEMBL

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UniChem

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Article
PubMed
n/an/a 5.00E+6n/an/an/an/an/an/a



University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi trans-Sialidase

Bioorg Med Chem Lett 19: 589-96 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.065
BindingDB Entry DOI: 10.7270/Q2X92C7J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%