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Target
3-dehydroquinate dehydratase
Ligand
BDBM50303444
Substrate
n/a
Meas. Tech.
ChEMBL_766423 (CHEMBL1826563)
Ki
42.5±n/a nM
Citation
 Tizón, L; Otero, JM; Prazeres, VF; Llamas-Saiz, AL; Fox, GC; van Raaij, MJ; Lamb, H; Hawkins, AR; Ainsa, JA; Castedo, L; González-Bello, C A prodrug approach for improving antituberculosis activity of potent Mycobacterium tuberculosis type II dehydroquinase inhibitors. J Med Chem 54:6063-84 (2011) [PubMed]  Article 
Target
Name:
3-dehydroquinate dehydratase
Synonyms:
AROQ_MYCTU | aroQ | aroD
Type:
PROTEIN
Mol. Mass.:
15786.25
Organism:
Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Description:
ChEMBL_766423
Residue:
147
Sequence:
MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT
  
Inhibitor
Name:
BDBM50303444
Synonyms:
Sodium(1R,4S,5R)-1,4,5-Trihydroxy-3-(5-methylbenzo[b]-thiophen-2-yl)methoxycyclohexan-1-carboxylate | CHEMBL567564
Type:
Small organic molecule
Emp. Form.:
C17 H17 O6 S . Na
Mol. Mass.:
372.36804
SMILES:
Cc1ccc2sc(COC3=C[C@](O)(C[C@@H](O)[C@@H]3O)C([O-])=O)cc2c1 |r,t:9|
Structure:
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