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PubMed code 19828449

Compile data set for download or QSAR
Found 4 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
Trypanothione synthetase


(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


(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


(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

GoogleScholar
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PC cid
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


(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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

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
* indicates data uncertainty>20%