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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' and Ligand = 'BDBM50096019'   
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)		BDBM50096019
PNG
(4-(5-Hydroxy-3-{3-[3-(4-methyl-piperazin-1-yl)-pro...)
Show SMILES CN1CCN(CCCNC(=O)CCCc2c(O)c3cccc(O)c3c(O)c2C=CCC(=O)NCCCN2CCN(C)CC2)CC1 |w:28.30|
Show InChI InChI=1S/C34H52N6O5/c1-37-18-22-39(23-19-37)16-6-14-35-30(42)12-4-8-26-27(34(45)32-28(33(26)44)10-3-11-29(32)41)9-5-13-31(43)36-15-7-17-40-24-20-38(2)21-25-40/h3,5,9-11,41,44-45H,4,6-8,12-25H2,1-2H3,(H,35,42)(H,36,43)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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DrugBank
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PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.10E+4n/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