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Target
Trypanothione reductase
Ligand
BDBM50458299
Substrate
n/a
Meas. Tech.
ChEMBL_1762840 (CHEMBL4198087)
IC50
>25000±n/a nM
Citation
 Ruiz-Santaquiteria, M; de Castro, S; Toro, MA; de Lucio, H; Gutiérrez, KJ; Sánchez-Murcia, PA; Jiménez, MÁ; Gago, F; Jiménez-Ruiz, A; Camarasa, MJ; Velázquez, S Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled ?-helical peptides with improved proteolytic stability. Eur J Med Chem 149:238-247 (2018) [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:
BDBM50458299
Synonyms:
CHEMBL4215578
Type:
Small organic molecule
Emp. Form.:
C70H121N15O17
Mol. Mass.:
1444.8
SMILES:
CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@]1(C)CCCC=CCCC[C@@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)CC)C(N)=O |r|
Structure:
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