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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' and Ligand = 'BDBM50070274'   
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 reductase


(Trypanosoma cruzi)		BDBM50070274
PNG
(CHEMBL17312 | Pentanedioic acid (adamantan-1-ylmet...)
Show SMILES CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCC(=O)NCC34C[C@H]5C[C@H](C[C@H](C5)C3)C4)c2)CC1 |THB:41:33:39.38.40:36,41:39:33.42.34:36|
Show InChI InChI=1S/C36H48BrN5O3S/c1-41-12-14-42(15-13-41)11-10-35(45)40-31-19-28(37)8-9-32(31)46-30-5-2-4-29(20-30)39-34(44)7-3-6-33(43)38-24-36-21-25-16-26(22-36)18-27(17-25)23-36/h2,4-5,8-9,19-20,25-27H,3,6-7,10-18,21-24H2,1H3,(H,38,43)(H,39,44)(H,40,45)/t25-,26+,27-,36?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a>6.00E+4n/an/an/an/an/an/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
More data for this
Ligand-Target Pair