Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50185389
Substrate
n/a
Meas. Tech.
ChEMBL_360714 (CHEMBL869331)
IC50
1660±n/a nM
Citation
 Bi, X; Lopez, C; Bacchi, CJ; Rattendi, D; Woster, PM Novel alkylpolyaminoguanidines and alkylpolyaminobiguanides with potent antitrypanosomal activity. Bioorg Med Chem Lett 16:3229-32 (2006) [PubMed]  Article 
Target
Name:
Trypanothione reductase
Synonyms:
N(1),N(8)-bis(glutathionyl)spermidine reductase | TPR | TR | TYTR_TRYCR
Type:
Homodimer; oxidoreductase
Mol. Mass.:
53868.26
Organism:
Trypanosoma cruzi
Description:
n/a
Residue:
492
Sequence:
MMSKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGTCVNVGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKKLIAVKDEAVLNINKSYEEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERLETENILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILTKENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGVMIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGTNPRKTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHNISGSKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGVGICLKLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKPSEASL
  
Inhibitor
Name:
BDBM50185389
Synonyms:
CHEMBL209039 | N-(2,2-diphenylethyl)-1-3-[3-({7-[(3-{N-[3-(2,2-diphenylethyl)carbamimidamidomethanimidoyl]amino}propyl)amino]heptyl}amino)propyl]carbamimidamidomethanimidamide
Type:
Small organic molecule
Emp. Form.:
C45H64N12
Mol. Mass.:
773.0701
SMILES:
NC(NC(=N)NCC(c1ccccc1)c1ccccc1)=NCCCNCCCCCCCNCCCN=C(N)NC(=N)NCC(c1ccccc1)c1ccccc1 |w:20.22,36.37|
Structure:
Search PDB for entries with ligand similarity: