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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' and Ligand = 'BDBM28348'   
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 brucei brucei)
BDBM28348
PNG
((5R,7S)-3-[(3-bromophenyl)methyl]-5,7-dimethyl-1,3...)
Show SMILES C[C@@]12C[NH+]3C[C@@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2 |TLB:7:1:18:5.8.4,6:5:18:1.19.2,THB:2:3:8:1.19.7,2:1:8:3.18.4,0:1:8:3.18.4,0:1:18:5.8.4|
Show InChI InChI=1S/C17H24BrN2/c1-16-8-17(2)10-19(9-16)13-20(11-16,12-17)7-14-4-3-5-15(18)6-14/h3-6H,7-13H2,1-2H3/q+1/p+1/t16-,17+,20?
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM28348
PNG
((5R,7S)-3-[(3-bromophenyl)methyl]-5,7-dimethyl-1,3...)
Show SMILES C[C@@]12C[NH+]3C[C@@](C)(C1)C[N+](Cc1cccc(Br)c1)(C3)C2 |TLB:7:1:18:5.8.4,6:5:18:1.19.2,THB:2:3:8:1.19.7,2:1:8:3.18.4,0:1:8:3.18.4,0:1:18:5.8.4|
Show InChI InChI=1S/C17H24BrN2/c1-16-8-17(2)10-19(9-16)13-20(11-16,12-17)7-14-4-3-5-15(18)6-14/h3-6H,7-13H2,1-2H3/q+1/p+1/t16-,17+,20?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.522



University of Alberta



Assay Description
Inhibition of TryR was carried out in 96-well plates using a Biotek Precision 2000 automated liquid handler. Reaction was initiated by addition of NA...


J Med Chem 52: 1670-80 (2009)


Article DOI: 10.1021/jm801306g
BindingDB Entry DOI: 10.7270/Q2K35S0B
More data for this
Ligand-Target Pair