Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Trypanothione synthetase'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Trypanothione synthetase (Crithidia fasciculata)	CHEMBL4092938 Show SMILES Show InChI	MMDB NCI pathway KEGG B.MOAD GoogleScholar AffyNet	CHEMBL UniChem		n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Trypanothione synthetase (Trypanosoma cruzi)	BDBM50152094 (CHEMBL3780789) Show SMILES C[C@H]1CC[C@H](N)CC1 |r,wU:1.0,wD:4.4,(-2.4,1.39,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-1.33,-.77,)| 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 AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	93	n/a	n/a	n/a	n/a	n/a	n/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 (Trypanosoma cruzi)	BDBM92592 (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 GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	8.0	25
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 (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/a	n/a	140	n/a	n/a	n/a	n/a	8.0	25
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 (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 AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	273	n/a	n/a	n/a	n/a	8.0	25
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 (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/a	n/a	317	n/a	n/a	n/a	n/a	8.0	25
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)	BDBM50152094 (CHEMBL3780789) Show SMILES C[C@H]1CC[C@H](N)CC1 |r,wU:1.0,wD:4.4,(-2.4,1.39,;-1.33,.77,;,1.54,;1.33,.77,;1.33,-.77,;2.4,-1.39,;,-1.54,;-1.33,-.77,)| 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 AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/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 (Trypanosoma cruzi)	BDBM50152095 (CHEMBL3779908) Show SMILES NC1=Nc2ccccc2SC1 |t:1| 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 GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/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