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Target
Trypanothione reductase
Ligand
BDBM50612878
Substrate
n/a
Meas. Tech.
ChEMBL_2290316
IC50
18300±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:
BDBM50612878
Synonyms:
CHEMBL5278650
Type:
Small organic molecule
Emp. Form.:
C28H31F6N5O6S2
Mol. Mass.:
711.696
SMILES:
OC(=O)C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.COc1cc(ccc1-c1nc(CCc2ccccc2)cs1)-n1cc(CCCCN)[n+](C)n1
Structure:
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