Reaction Details Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50354257
Substrate
n/a
Meas. Tech.
ChEMBL_770790 (CHEMBL1837595)
Ki
2270±n/a nM
Citation
 Patterson, S; Alphey, MS; Jones, DC; Shanks, EJ; Street, IP; Frearson, JA; Wyatt, PG; Gilbert, IH; Fairlamb, AH Dihydroquinazolines as a novel class of Trypanosoma brucei trypanothione reductase inhibitors: discovery, synthesis, and characterization of their binding mode by protein crystallography. J Med Chem 54:6514-30 (2011) [PubMed]  Article 
Target
Name:
Trypanothione reductase
Synonyms:
N(1),N(8)-bis(glutathionyl)spermidine reductase | TPR | TR | TYTR_TRYBB | Trypanothione Reductase (TryR)
Type:
Homodimer; oxidoreductase
Mol. Mass.:
53285.53
Organism:
Trypanosoma brucei brucei
Description:
n/a
Residue:
492
Sequence:
MSKIFDLVVIGAGSGGLEAGWNAATLYKKRVAVIDVQTHHGPPHYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGVEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRTNVPNIYAIGDITDRLMLTPVAINEGAALVDTVFGNKPRKTDHTRVASAVFSIPPIGTCGLIEEVAAKEFEKVAVYMSSFTPLMHNISGSKYKKFVAKIVTNHSDGTVLGVHLLGDGAPEIIQAVGVCLRLNAKISDFYNTIGVHPTSAEELCSMRTPSYYYLKGEKMETLPESSL
  
Inhibitor
Name:
BDBM50354257
Synonyms:
CHEMBL1836559
Type:
Small organic molecule
Emp. Form.:
C22H20ClN3O2
Mol. Mass.:
393.866
SMILES:
CC1=Nc2ccc(Cl)cc2C(N1CCNC(=O)c1ccco1)c1ccccc1 |t:1|
Structure:
Search PDB for entries with ligand similarity: