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Target
Thioredoxin reductase
Ligand
BDBM50435854
Substrate
n/a
Meas. Tech.
ChEMBL_963748 (CHEMBL2395747)
IC50
15000±n/a nM
Citation
 Koch, O; Jäger, T; Heller, K; Khandavalli, PC; Pretzel, J; Becker, K; Flohé, L; Selzer, PM Identification of M. tuberculosis thioredoxin reductase inhibitors based on high-throughput docking using constraints. J Med Chem 56:4849-59 (2013) [PubMed]  Article 
Target
Name:
Thioredoxin reductase
Synonyms:
MT4032 | TR | TRXB_MYCTU | trxB | trxB2 | trxR
Type:
PROTEIN
Mol. Mass.:
35636.06
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_107604
Residue:
335
Sequence:
MTAPPVHDRAHHPVRDVIVIGSGPAGYTAALYAARAQLAPLVFEGTSFGGALMTTTDVENYPGFRNGITGPELMDEMREQALRFGADLRMEDVESVSLHGPLKSVVTADGQTHRARAVILAMGAAARYLQVPGEQELLGRGVSSCATCDGFFFRDQDIAVIGGGDSAMEEATFLTRFARSVTLVHRRDEFRASKIMLDRARNNDKIRFLTNHTVVAVDGDTTVTGLRVRDTNTGAETTLPVTGVFVAIGHEPRSGLVREAIDVDPDGYVLVQGRTTSTSLPGVFAAGDLVDRTYRQAVTAAGSGCAAAIDAERWLAEHAATGEADSTDALIGAQR
  
Inhibitor
Name:
BDBM50435854
Synonyms:
CHEMBL2393583
Type:
Small organic molecule
Emp. Form.:
C25H30N4O
Mol. Mass.:
402.5319
SMILES:
CC(N1CCC(CCC(=O)Nc2ccccc2)CC1)c1c[nH]nc1-c1ccccc1
Structure:
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