Reaction Details Report a problem with these data
Target
1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase
Ligand
BDBM50227096
Substrate
n/a
Meas. Tech.
ChEMBL_452329 (CHEMBL902566)
IC50
105000±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
More Info.:
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:
BDBM50227096
Synonyms:
(E)-N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)-4-phenylbut-1-ene-1-sulfonamide | CHEMBL428030
Type:
Small organic molecule
Emp. Form.:
C22H33NO6S2
Mol. Mass.:
471.631
SMILES:
OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)\C=C\CCc2ccccc2)[C@H](O)[C@H]1O