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Compile Data Set for Download or QSAR

Found 20 hits of ic50 data for polymerid = 10782,50004647   
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
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597993
PNG
(ANETHOLTRITHION | Anethole Trithione | Anethole tr...)
Show SMILES COc1ccc(cc1)-c1cc(=S)ss1
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UniChem
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PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597988
PNG
(CHEMBL5192352)
Show SMILES [O-][N+](=O)c1cnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597987
PNG
(CHEMBL5170853)
Show SMILES O=C(\C=C\C=C\c1ccco1)/C=C/C=C/c1ccco1
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n/an/a 3.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50332795
PNG
(3-(4-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-thiadia...)
Show SMILES Cc1ccc(cc1)-c1nc(=O)s[nH]1
Show InChI InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
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n/an/a 3.50E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50332795
PNG
(3-(4-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-thiadia...)
Show SMILES Cc1ccc(cc1)-c1nc(=O)s[nH]1
Show InChI InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
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UniChem
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n/an/a 3.50E+3n/an/an/an/an/an/a



Universidad de la Rep£blica

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs

Eur J Med Chem 45: 5767-72 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.034
BindingDB Entry DOI: 10.7270/Q2QN6719
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597990
PNG
(CHEMBL3990589)
Show SMILES Cc1ccc2nc(sc2c1S(O)(=O)=O)-c1ccc2nc(sc2c1)-c1ccc(N)cc1
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n/an/a 8.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50332796
PNG
(5-phenyl-1,3,4-oxathiazol-2-one | CHEMBL1632533)
Show SMILES O=c1oc(ns1)-c1ccccc1
Show InChI InChI=1S/C8H5NO2S/c10-8-11-7(9-12-8)6-4-2-1-3-5-6/h1-5H
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Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



Universidad de la Rep£blica

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs

Eur J Med Chem 45: 5767-72 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.034
BindingDB Entry DOI: 10.7270/Q2QN6719
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597994
PNG
(CHEMBL5172018)
Show SMILES [I-].COc1ccc(cc1)-c1c\c(ss1)=[S+]\CC(C)=O
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n/an/a 1.10E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50332793
PNG
(2,6-Dibenzyl-4-(5-nitro-furan-2-ylm ethylene)-1,1-...)
Show SMILES [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2\[#6](=O)-[#7](-[#6]-c3ccccc3)S(=O)(=O)[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1
Show InChI InChI=1S/C22H17N3O7S/c26-21-19(13-18-11-12-20(32-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)33(30,31)23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2
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n/an/a 1.30E+4n/an/an/an/an/an/a



Universidad de la Rep£blica

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs

Eur J Med Chem 45: 5767-72 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.034
BindingDB Entry DOI: 10.7270/Q2QN6719
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597991
PNG
(CHEMBL5198783)
Show SMILES [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7](-[#6]-c3ccccc3)S(=O)(=O)[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1
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n/an/a 1.30E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50332792
PNG
(4-(5-Nitro-furan-2-ylmethylene)-1,1-dioxo-1,4-dihy...)
Show SMILES NC1=NS(=O)(=O)NC(=N)C1=Cc1ccc(o1)[N+]([O-])=O |w:10.11,t:1|
Show InChI InChI=1S/C8H7N5O5S/c9-7-5(8(10)12-19(16,17)11-7)3-4-1-2-6(18-4)13(14)15/h1-3H,(H2,9,11)(H2,10,12)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Universidad de la Rep£blica

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs

Eur J Med Chem 45: 5767-72 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.034
BindingDB Entry DOI: 10.7270/Q2QN6719
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597992
PNG
(CHEMBL5169735)
Show SMILES Oc1ccc2[NH+]([O-])c3cc(Cl)c(Cl)cc3[NH+]([O-])c2c1
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n/an/a 2.60E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50332794
PNG
(2,3-dichloro-7-hydroxyphenazine5,10-dioxide | 7,8-...)
Show SMILES Oc1ccc2[n+]([O-])c3cc(Cl)c(Cl)cc3[n+]([O-])c2c1
Show InChI InChI=1S/C12H6Cl2N2O3/c13-7-4-11-12(5-8(7)14)16(19)10-3-6(17)1-2-9(10)15(11)18/h1-5,17H
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n/an/a 2.60E+4n/an/an/an/an/an/a



Universidad de la Rep£blica

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi triosephosphate isomerase after 2 hrs

Eur J Med Chem 45: 5767-72 (2010)


Article DOI: 10.1016/j.ejmech.2010.09.034
BindingDB Entry DOI: 10.7270/Q2QN6719
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50597989
PNG
(CHEMBL1161789)
Show SMILES OS(=O)(=O)CCCSc1nc2ccccc2s1
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n/an/a 3.30E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116577
BindingDB Entry DOI: 10.7270/Q2J67MZ9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50534545
PNG
(CHEMBL4576576)
Show SMILES COC(=O)c1cc2nc(SCC(=O)Nc3ncc(s3)[N+]([O-])=O)[nH]c2cc1Cl
Show InChI InChI=1S/C14H10ClN5O5S2/c1-25-12(22)6-2-8-9(3-7(6)15)18-14(17-8)26-5-10(21)19-13-16-4-11(27-13)20(23)24/h2-4H,5H2,1H3,(H,17,18)(H,16,19,21)
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n/an/a 7.70E+4n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi triosephosphate isomerase assessed as reduction of DHAP after 2 hrs by measuring NADH consumption by alph...

Bioorg Med Chem Lett 26: 4377-81 (2016)


Article DOI: 10.1016/j.bmcl.2015.08.018
BindingDB Entry DOI: 10.7270/Q2R78JQX
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50534546
PNG
(CHEMBL4462472)
Show SMILES COC(=O)c1cc2nc(SCC(=O)Nc3cnccn3)[nH]c2cc1Cl
Show InChI InChI=1S/C15H12ClN5O3S/c1-24-14(23)8-4-10-11(5-9(8)16)20-15(19-10)25-7-13(22)21-12-6-17-2-3-18-12/h2-6H,7H2,1H3,(H,19,20)(H,18,21,22)
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UniChem
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n/an/a 8.20E+4n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi triosephosphate isomerase assessed as reduction of DHAP after 2 hrs by measuring NADH consumption by alph...

Bioorg Med Chem Lett 26: 4377-81 (2016)


Article DOI: 10.1016/j.bmcl.2015.08.018
BindingDB Entry DOI: 10.7270/Q2R78JQX
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Homo sapiens (Human))		BDBM246598
PNG
(TIM inhibitor, 3)
Show SMILES [#8-]-[#7+](=O)-c1ccc(\[#6]=[#6]-2/[#6](=O)-[#7](-[#6]-c3ccccc3)-[#16]-[#7](-[#6]-c3ccccc3)-[#6]-2=O)o1
Show InChI InChI=1S/C22H17N3O5S/c26-21-19(13-18-11-12-20(30-18)25(28)29)22(27)24(15-17-9-5-2-6-10-17)31-23(21)14-16-7-3-1-4-8-16/h1-13H,14-15H2
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antibodypedia
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n/an/a>1.00E+5n/an/an/an/a7.437



Universidad de la República



Assay Description
The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...

J Enzyme Inhib Med Chem 29: 198-204 (2014)


Article DOI: 10.3109/14756366.2013.765415
BindingDB Entry DOI: 10.7270/Q27S7MPS
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Homo sapiens (Human))		BDBM246597
PNG
(TIM inhibitor, 2)
Show SMILES Oc1ccc2nc3cc(Cl)c(Cl)cc3nc2c1
Show InChI InChI=1S/C12H6Cl2N2O/c13-7-4-11-12(5-8(7)14)16-10-3-6(17)1-2-9(10)15-11/h1-5,17H
PDB

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antibodypedia
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UniChem
Article
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n/an/a>1.00E+5n/an/an/an/a7.437



Universidad de la República



Assay Description
The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...

J Enzyme Inhib Med Chem 29: 198-204 (2014)


Article DOI: 10.3109/14756366.2013.765415
BindingDB Entry DOI: 10.7270/Q27S7MPS
More data for this
Ligand-Target Pair
Triosephosphate isomerase


(Homo sapiens (Human))		BDBM246596
PNG
(TIM inhibitor, 1)
Show SMILES Cc1ccc(cc1)-c1nsc(=O)[nH]1
Show InChI InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
PDB

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antibodypedia
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PC cid
PC sid
UniChem
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PubMed
n/an/a 1.00E+5n/an/an/an/a7.437



Universidad de la República



Assay Description
The reaction mixture (1 mL, pH 7.4) contained 100mM triethanolamine, 10mM EDTA, 0.2mM NADH, 1mM glyceraldehyde 3-phosphate (GAP) and 0.9 units of a-g...

J Enzyme Inhib Med Chem 29: 198-204 (2014)


Article DOI: 10.3109/14756366.2013.765415
BindingDB Entry DOI: 10.7270/Q27S7MPS
More data for this
Ligand-Target Pair
Triosephosphate isomerase, glycosomal


(Trypanosoma cruzi)		BDBM50534547
PNG
(CHEMBL4443832)
Show SMILES COC(=O)c1cc2nc(SCC(=O)Nc3nccs3)[nH]c2cc1Cl
Show InChI InChI=1S/C14H11ClN4O3S2/c1-22-12(21)7-4-9-10(5-8(7)15)18-14(17-9)24-6-11(20)19-13-16-2-3-23-13/h2-5H,6H2,1H3,(H,17,18)(H,16,19,20)
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n/an/a 2.23E+5n/an/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi triosephosphate isomerase assessed as reduction of DHAP after 2 hrs by measuring NADH consumption by alph...

Bioorg Med Chem Lett 26: 4377-81 (2016)


Article DOI: 10.1016/j.bmcl.2015.08.018
BindingDB Entry DOI: 10.7270/Q2R78JQX
More data for this
Ligand-Target Pair