Reaction Details  Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50612883
Substrate
n/a
Meas. Tech.
ChEMBL_2290316
IC50
4200±n/a nM
Citation
 de Lucio, H; Revuelto, A; Carriles, AA; de Castro, S; García-González, S; García-Soriano, JC; Alcón-Calderón, M; Sánchez-Murcia, PA; Hermoso, JA; Gago, F; Camarasa, MJ; Jiménez-Ruiz, A; Velázquez, S Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity. Eur J Med Chem 244:0 (2022) [PubMed]
Target
Name:
Trypanothione reductase
Synonyms:
n/a
Type:
PROTEIN
Mol. Mass.:
53023.27
Organism:
Leishmania infantum
Description:
ChEMBL_801918
Residue:
491
Sequence:
MSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGGTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKNKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLETLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIAVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVRTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAGVRTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETVFGGKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPLMHNISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPEIIQSVGICMKMGAKISDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLSSNL
  
Inhibitor
Name:
BDBM50612883
Synonyms:
CHEMBL5281063
Type:
Small organic molecule
Emp. Form.:
C42H41F6N7O8S2
Mol. Mass.:
949.937
SMILES:
OC(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C[n+]1nn(cc1CCCCN)-c1ccc(-c2nc(c(s2)-c2ccccc2)-c2ccc(Oc3ccccc3)cc2)c(OCCN2CCNC2=O)c1
Structure:
Search PDB for entries with ligand similarity: