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Target
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase
Ligand
BDBM50227091
Substrate
n/a
Meas. Tech.
ChEMBL_452329 (CHEMBL902566)
IC50
10000±n/a nM
Citation
 Metaferia, BB; Fetterolf, BJ; Shazad-Ul-Hussan, S; Moravec, M; Smith, JA; Ray, S; Gutierrez-Lugo, MT; Bewley, CA Synthesis of natural product-inspired inhibitors of Mycobacterium tuberculosis mycothiol-associated enzymes: the first inhibitors of GlcNAc-Ins deacetylase. J Med Chem 50:6326-36 (2007) [PubMed]  Article 
Target
Name:
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase
Synonyms:
LmbE-related protein | MSHB_MYCTU | mshB
Type:
PROTEIN
Mol. Mass.:
31733.34
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_627600
Residue:
303
Sequence:
MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGEVIGDRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYDPNGGYGHPDHVHTHTVTTAAVAAAGVGSGTADHPGDPWTVPKFYWTVLGLSALISGARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAALAAHATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFTASGT
  
Inhibitor
Name:
BDBM50227091
Synonyms:
CHEMBL239416 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)-2-(3-fluorophenyl)-5,6-dihydro-4H-1,3-oxazine-4-carboxamide
Type:
Small organic molecule
Emp. Form.:
C23H31FN2O6S
Mol. Mass.:
482.565
SMILES:
OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2CCOC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O |w:16.16,c:21|
Structure:
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