Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' and Ligand = 'BDBM50070268'   

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 reductase (Trypanosoma cruzi)	BDBM50070268 (CHEMBL276829 | Heptanedioic acid (3-{4-bromo-2-[3-...) Show SMILES CN(C)Cc1ccc(Nc2ccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccc(Br)cc4NC(=O)CCN4CCN(C)CC4)c3)c3C(=O)c4ccccc4C(=O)c23)cc1 Show InChI InChI=1S/C50H54BrN7O5S/c1-56(2)32-33-16-19-35(20-17-33)52-40-21-22-41(48-47(40)49(62)38-12-7-8-13-39(38)50(48)63)54-45(60)15-6-4-5-14-44(59)53-36-10-9-11-37(31-36)64-43-23-18-34(51)30-42(43)55-46(61)24-25-58-28-26-57(3)27-29-58/h7-13,16-23,30-31,52H,4-6,14-15,24-29,32H2,1-3H3,(H,53,59)(H,54,60)(H,55,61)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
URA CNRS 1309 Curated by ChEMBL					Assay Description Inhibition of trypanothione reductase from T. cruzi, in the presence 57 microM of trypanothione T(SH)2				Bioorg Med Chem Lett 8: 1175-80 (1999) BindingDB Entry DOI: 10.7270/Q2ZC821D
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