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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' and Ligand = 'BDBM50096069'   
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)		BDBM50096069
PNG
(4-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCC(=O)NCCCN1CCN(CCCNC(=O)CC=Cc2c(C)c(O)c3ccccc3c2O)CC1 |w:34.36,14.16|
Show InChI InChI=1S/C40H48N4O6/c1-27-29(39(49)33-13-5-3-11-31(33)37(27)47)15-7-17-35(45)41-19-9-21-43-23-25-44(26-24-43)22-10-20-42-36(46)18-8-16-30-28(2)38(48)32-12-4-6-14-34(32)40(30)50/h3-8,11-16,47-50H,9-10,17-26H2,1-2H3,(H,41,45)(H,42,46)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



UMR 8525 CNRS - Université Lille II

Curated by ChEMBL


Assay Description
Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 microM T(S)2.

J Med Chem 44: 548-65 (2001)


BindingDB Entry DOI: 10.7270/Q2MC8Z7R
More data for this
Ligand-Target Pair