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BDBM50096070 5-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-pentanoic acid (3-{3-[5-(3-methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)-pentanoylamino]-propylamino}-propyl)-amide::CHEMBL152810

SMILES: Cc1c(O)c2ccccc2c(O)c1C=CCCC(=O)NCCCNCCCNC(=O)CCC=Cc1c(C)c(O)c2ccccc2c1O

InChI Key: InChIKey=XMUPGWSDGKAEAM-UHFFFAOYSA-N

Data: 1 IC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50096070   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Trypanothione reductase


(Trypanosoma cruzi)
BDBM50096070
PNG
(5-(3-Methyl-1,4-dioxo-1,4-dihydro-naphthalen-2-yl)...)
Show SMILES Cc1c(O)c2ccccc2c(O)c1C=CCCC(=O)NCCCNCCCNC(=O)CCC=Cc1c(C)c(O)c2ccccc2c1O |w:33.35,14.16|
Show InChI InChI=1S/C38H45N3O6/c1-25-27(37(46)31-17-5-3-15-29(31)35(25)44)13-7-9-19-33(42)40-23-11-21-39-22-12-24-41-34(43)20-10-8-14-28-26(2)36(45)30-16-4-6-18-32(30)38(28)47/h3-8,13-18,39,44-47H,9-12,19-24H2,1-2H3,(H,40,42)(H,41,43)
PDB
MMDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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

Similars

PubMed
n/an/a 1.87E+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