Reaction Details  Report a problem with these data
Target
Trypanothione reductase
Ligand
BDBM50278343
Substrate
n/a
Meas. Tech.
ChEMBL_1719877 (CHEMBL4134877)
IC50
820±n/a nM
Citation
 de Lucio, H; Gamo, AM; Ruiz-Santaquiteria, M; de Castro, S; Sánchez-Murcia, PA; Toro, MA; Gutiérrez, KJ; Gago, F; Jiménez-Ruiz, A; Camarasa, MJ; Velázquez, S Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of ?/?-peptide foldamers conjugated to cell-penetrating peptides. Eur J Med Chem 140:615-623 (2017) [PubMed]  Article
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:
BDBM50278343
Synonyms:
CHEMBL4169040
Type:
Small organic molecule
Emp. Form.:
C55H98N14O15
Mol. Mass.:
1195.4514
SMILES:
CCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O |r|
Structure:
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