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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Trypanothione synthetase (TryS)'   
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
Trypanothione synthetase (TryS)


(Trypanosoma cruzi)
BDBM92590
PNG
(DDD60632)
Show SMILES CC(C)(C)S(=O)(=O)Cc1nc(cs1)-c1cccc(F)c1
Show InChI InChI=1S/C14H16FNO2S2/c1-14(2,3)20(17,18)9-13-16-12(8-19-13)10-5-4-6-11(15)7-10/h4-8H,9H2,1-3H3
KEGG

UniProtKB/SwissProt

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PC sid
UniChem
Article
PubMed
n/an/a 273n/an/an/an/a8.025



University of Dundee



Assay Description
Hit compounds identified from the high throughput screen were also tested using orthogonal assay platform, namely the coupled assay described previou...


J Biol Chem 284: 36137-45 (2009)


Article DOI: 10.1074/jbc.M109.045336
BindingDB Entry DOI: 10.7270/Q2H70DFG
More data for this
Ligand-Target Pair
Trypanothione synthetase (TryS)


(Trypanosoma cruzi)
BDBM92591
PNG
(DDD73385)
Show SMILES CC(C)(C)C(=O)Cn1nnc(n1)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H14Cl2N4O/c1-13(2,3)11(20)7-19-17-12(16-18-19)8-4-9(14)6-10(15)5-8/h4-6H,7H2,1-3H3
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 317n/an/an/an/a8.025



University of Dundee



Assay Description
Hit compounds identified from the high throughput screen were also tested using orthogonal assay platform, namely the coupled assay described previou...


J Biol Chem 284: 36137-45 (2009)


Article DOI: 10.1074/jbc.M109.045336
BindingDB Entry DOI: 10.7270/Q2H70DFG
More data for this
Ligand-Target Pair
Trypanothione synthetase (TryS)


(Trypanosoma cruzi)
BDBM92592
PNG
(DDD85811)
Show SMILES CC(C)(C)C(=O)Cn1nc(-c2cccc(F)c2)c2ccccc12
Show InChI InChI=1S/C19H19FN2O/c1-19(2,3)17(23)12-22-16-10-5-4-9-15(16)18(21-22)13-7-6-8-14(20)11-13/h4-11H,12H2,1-3H3
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 95n/an/an/an/a8.025



University of Dundee



Assay Description
Hit compounds identified from the high throughput screen were also tested using orthogonal assay platform, namely the coupled assay described previou...


J Biol Chem 284: 36137-45 (2009)


Article DOI: 10.1074/jbc.M109.045336
BindingDB Entry DOI: 10.7270/Q2H70DFG
More data for this
Ligand-Target Pair
Trypanothione synthetase (TryS)


(Trypanosoma cruzi)
BDBM92593
PNG
(DDD86243)
Show SMILES Fc1cccc(c1)-c1nn(CC(=O)N2CCCCC2)c2ccccc12
Show InChI InChI=1S/C20H20FN3O/c21-16-8-6-7-15(13-16)20-17-9-2-3-10-18(17)24(22-20)14-19(25)23-11-4-1-5-12-23/h2-3,6-10,13H,1,4-5,11-12,14H2
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/a8.025



University of Dundee



Assay Description
Hit compounds identified from the high throughput screen were also tested using orthogonal assay platform, namely the coupled assay described previou...


J Biol Chem 284: 36137-45 (2009)


Article DOI: 10.1074/jbc.M109.045336
BindingDB Entry DOI: 10.7270/Q2H70DFG
More data for this
Ligand-Target Pair
Trypanothione synthetase (TryS)


(Trypanosoma cruzi)
BDBM50152094
PNG
(CHEMBL3780789)
Show SMILES C[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-
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Article
PubMed
n/an/a 93n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi strain CL Brener N-terminal poly-His tagged spermidine synthase expressed in Escherichia coli BL21(DE3) using 50 uM p...


J Med Chem 59: 2261-6 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01769
BindingDB Entry DOI: 10.7270/Q2CV4KM8
More data for this
Ligand-Target Pair
Trypanothione synthetase (TryS)


(Trypanosoma cruzi)
BDBM50152094
PNG
(CHEMBL3780789)
Show SMILES C[C@H]1CC[C@H](N)CC1
Show InChI InChI=1S/C7H15N/c1-6-2-4-7(8)5-3-6/h6-7H,2-5,8H2,1H3/t6-,7-
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 620n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi strain CL Brener N-terminal poly-His tagged spermidine synthase expressed in Escherichia coli BL21(DE3) using 0.5 mM ...


J Med Chem 59: 2261-6 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01769
BindingDB Entry DOI: 10.7270/Q2CV4KM8
More data for this
Ligand-Target Pair
Trypanothione synthetase (TryS)


(Trypanosoma cruzi)
BDBM50152095
PNG
(CHEMBL3779908)
Show SMILES NC1=Nc2ccccc2SC1
Show InChI InChI=1S/C8H8N2S/c9-8-5-11-7-4-2-1-3-6(7)10-8/h1-4H,5H2,(H2,9,10)
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



National Institute of Advanced Industrial Science and Technology (AIST)

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi strain CL Brener N-terminal poly-His tagged spermidine synthase expressed in Escherichia coli BL21(DE3) using 50 uM p...


J Med Chem 59: 2261-6 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01769
BindingDB Entry DOI: 10.7270/Q2CV4KM8
More data for this
Ligand-Target Pair