Found 3 hits Enz. Inhib. hit(s) with Target = 'Trypanothione reductase' and Ligand = 'BDBM50170726' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Trypanothione reductase
(Trypanosoma cruzi) | BDBM50170726
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)dic...)Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=NC1CCC(CC2CCC(CC2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)CC1 |w:18.20,30.32,(-1.23,-7.92,;.33,-7.9,;1.12,-9.21,;2.66,-9.19,;3.45,-10.52,;2.7,-11.87,;1.15,-11.89,;.36,-10.56,;-1.16,-10.59,;-1.93,-11.94,;-3.47,-11.96,;-4.22,-13.3,;-5.75,-13.33,;-6.55,-12,;-5.79,-10.66,;-4.28,-10.63,;4.9,-11,;5.23,-12.5,;6.06,-9.97,;7.51,-10.45,;8.65,-9.42,;10.1,-9.89,;10.42,-11.4,;11.89,-11.87,;13.03,-10.84,;14.5,-11.33,;15.64,-10.3,;15.32,-8.79,;13.85,-8.33,;12.71,-9.35,;16.46,-7.77,;17.92,-8.23,;18.25,-9.74,;18.67,-6.88,;20.21,-6.83,;20.95,-5.48,;20.14,-4.16,;20.86,-2.8,;22.4,-2.73,;23.12,-1.38,;22.3,-.08,;23.02,1.3,;24.56,1.37,;25.38,.04,;24.66,-1.33,;18.59,-4.22,;17.78,-2.92,;18.5,-1.57,;17.87,-5.55,;9.28,-12.43,;7.83,-11.95,)| Show InChI InChI=1S/C43H52N4O4/c1-48-40-26-34(17-23-38(40)50-28-32-9-5-3-6-10-32)42(44)46-36-19-13-30(14-20-36)25-31-15-21-37(22-16-31)47-43(45)35-18-24-39(41(27-35)49-2)51-29-33-11-7-4-8-12-33/h3-12,17-18,23-24,26-27,30-31,36-37H,13-16,19-22,25,28-29H2,1-2H3,(H2,44,46)(H2,45,47) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Alma Mater Studiorum-Bologna University
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry |
Bioorg Med Chem Lett 19: 3031-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS |
More data for this
Ligand-Target Pair | |
Trypanothione reductase
(Trypanosoma cruzi) | BDBM50170726
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)dic...)Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=NC1CCC(CC2CCC(CC2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)CC1 |w:18.20,30.32,(-1.23,-7.92,;.33,-7.9,;1.12,-9.21,;2.66,-9.19,;3.45,-10.52,;2.7,-11.87,;1.15,-11.89,;.36,-10.56,;-1.16,-10.59,;-1.93,-11.94,;-3.47,-11.96,;-4.22,-13.3,;-5.75,-13.33,;-6.55,-12,;-5.79,-10.66,;-4.28,-10.63,;4.9,-11,;5.23,-12.5,;6.06,-9.97,;7.51,-10.45,;8.65,-9.42,;10.1,-9.89,;10.42,-11.4,;11.89,-11.87,;13.03,-10.84,;14.5,-11.33,;15.64,-10.3,;15.32,-8.79,;13.85,-8.33,;12.71,-9.35,;16.46,-7.77,;17.92,-8.23,;18.25,-9.74,;18.67,-6.88,;20.21,-6.83,;20.95,-5.48,;20.14,-4.16,;20.86,-2.8,;22.4,-2.73,;23.12,-1.38,;22.3,-.08,;23.02,1.3,;24.56,1.37,;25.38,.04,;24.66,-1.33,;18.59,-4.22,;17.78,-2.92,;18.5,-1.57,;17.87,-5.55,;9.28,-12.43,;7.83,-11.95,)| Show InChI InChI=1S/C43H52N4O4/c1-48-40-26-34(17-23-38(40)50-28-32-9-5-3-6-10-32)42(44)46-36-19-13-30(14-20-36)25-31-15-21-37(22-16-31)47-43(45)35-18-24-39(41(27-35)49-2)51-29-33-11-7-4-8-12-33/h3-12,17-18,23-24,26-27,30-31,36-37H,13-16,19-22,25,28-29H2,1-2H3,(H2,44,46)(H2,45,47) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | 7.5 | n/a |
Universit£t Heidelberg
Curated by ChEMBL
| Assay Description
Inhibitory constant against recombinant Trypanosoma cruzi trypanothione reductase was determined photometrically at 25 degree C in TR assay buffer (4... |
J Med Chem 48: 4793-802 (2005)
Article DOI: 10.1021/jm050027z
BindingDB Entry DOI: 10.7270/Q2XK8GB5 |
More data for this
Ligand-Target Pair | |
Trypanothione reductase
(Trypanosoma cruzi) | BDBM50170726
(4,4'-Bis(4-benzyloxy-3-methoxybenzimidoylamino)dic...)Show SMILES COc1cc(ccc1OCc1ccccc1)C(N)=NC1CCC(CC2CCC(CC2)N=C(N)c2ccc(OCc3ccccc3)c(OC)c2)CC1 |w:18.20,30.32,(-1.23,-7.92,;.33,-7.9,;1.12,-9.21,;2.66,-9.19,;3.45,-10.52,;2.7,-11.87,;1.15,-11.89,;.36,-10.56,;-1.16,-10.59,;-1.93,-11.94,;-3.47,-11.96,;-4.22,-13.3,;-5.75,-13.33,;-6.55,-12,;-5.79,-10.66,;-4.28,-10.63,;4.9,-11,;5.23,-12.5,;6.06,-9.97,;7.51,-10.45,;8.65,-9.42,;10.1,-9.89,;10.42,-11.4,;11.89,-11.87,;13.03,-10.84,;14.5,-11.33,;15.64,-10.3,;15.32,-8.79,;13.85,-8.33,;12.71,-9.35,;16.46,-7.77,;17.92,-8.23,;18.25,-9.74,;18.67,-6.88,;20.21,-6.83,;20.95,-5.48,;20.14,-4.16,;20.86,-2.8,;22.4,-2.73,;23.12,-1.38,;22.3,-.08,;23.02,1.3,;24.56,1.37,;25.38,.04,;24.66,-1.33,;18.59,-4.22,;17.78,-2.92,;18.5,-1.57,;17.87,-5.55,;9.28,-12.43,;7.83,-11.95,)| Show InChI InChI=1S/C43H52N4O4/c1-48-40-26-34(17-23-38(40)50-28-32-9-5-3-6-10-32)42(44)46-36-19-13-30(14-20-36)25-31-15-21-37(22-16-31)47-43(45)35-18-24-39(41(27-35)49-2)51-29-33-11-7-4-8-12-33/h3-12,17-18,23-24,26-27,30-31,36-37H,13-16,19-22,25,28-29H2,1-2H3,(H2,44,46)(H2,45,47) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Alma Mater Studiorum-Bologna University
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based mixed inhibition type assay |
Bioorg Med Chem Lett 19: 3031-5 (2009)
Article DOI: 10.1016/j.bmcl.2009.04.060
BindingDB Entry DOI: 10.7270/Q29G5MVS |
More data for this
Ligand-Target Pair | |
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