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Target
Trypanothione reductase
Ligand
BDBM50240622
Substrate
n/a
Meas. Tech.
ChEMBL_491411 (CHEMBL945374)
Ki
1800±n/a nM
Citation
 Galarreta, BC; Sifuentes, R; Carrillo, AK; Sanchez, L; Amado, Mdel R; Maruenda, H The use of natural product scaffolds as leads in the search for trypanothione reductase inhibitors. Bioorg Med Chem 16:6689-95 (2008) [PubMed]  Article 
Target
Name:
Trypanothione reductase
Synonyms:
N(1),N(8)-bis(glutathionyl)spermidine reductase | TPR | TYTR_CRIFA | Trypanothione Reductase (TR)
Type:
Protein
Mol. Mass.:
53225.75
Organism:
Crithidia fasciculata
Description:
P39040
Residue:
491
Sequence:
MSRAYDLVVIGAGSGGLEAGWNAASLHKKRVAVIDLQKHHGPPHYAALGGTCVNVGCVPKKLMVTGANYMDTIRESAGFGWELDRESVRPNWKALIAAKNKAVSGINDSYEGMFADTEGLTFHQGFGALQDNHTVLVRESADPNSAVLETLDTEYILLATGSWPQHLGIEGDDLCITSNEAFYLDEAPKRALCVGGGYISIEFAGIFNAYKARGGQVDLAYRGDMILRGFDSELRKQLTEQLRANGINVRTHENPAKVTKNADGTRHVVFESGAEADYDVVMLAIGRVPRSQTLQLDKAGVEVAKNGAIKVDAYSKTNVDNIYAIGDVTDRVMLTPVAINEGAAFVDTVFANKPRATDHTKVACAVFSIPPMGVCGYVEEDAAKKYDQVAVYESSFTPLMHNISGSTYKKFMVRIVTNHADGEVLGVHMLGDSSPEIIQSVAICLKMGAKISDFYNTIGVHPTSAEELCSMRTPAYFYQKGKRVEKIDSNL
  
Inhibitor
Name:
BDBM50240622
Synonyms:
3-(3,4-Dihydroxy-phenyl)-N-[3-(4-{3-[3-(3,4-dihydroxy-phenyl)-propionylamino]-propylamino}-butylamino)-propyl]-propionamide | CHEMBL79129 | N1,N2-bis(dihydrocaffeoyl)spermine
Type:
Small organic molecule
Emp. Form.:
C28H42N4O6
Mol. Mass.:
530.6563
SMILES:
Oc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O
Structure:
Search PDB for entries with ligand similarity: