Reaction Details Report a problem with these data
Target
Mycothiol S-conjugate amidase
Ligand
BDBM50227095
Substrate
n/a
Meas. Tech.
ChEMBL_452330 (CHEMBL902567)
IC50
145000±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:
Mycothiol S-conjugate amidase
Synonyms:
MCA_MYCTU | mca
Type:
PROTEIN
Mol. Mass.:
32719.79
Organism:
Mycobacterium tuberculosis
Description:
ChEMBL_626858
Residue:
288
Sequence:
MSELRLMAVHAHPDDESSKGAATLARYADEGHRVLVVTLTGGERGEILNPAMDLPDVHGRIAEIRRDEMTKAAEILGVEHTWLGFVDSGLPKGDLPPPLPDDCFARVPLEVSTEALVRVVREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAGDFCRFPDAGEPWTVSKLYYVHGFLRERMQMLQDEFARHGQRGPFEQWLAYWDPDHDFLTSRVTTRVECSKYFSQRDDALRAHATQIDPNAEFFAAPLAWQERLWPTEEFELARSRIPARPPETELFAGIEP
Inhibitor
Name:
BDBM50227095
Synonyms:
CHEMBL238991 | tert-butyl 1-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-ylamino)-1-oxo-4-phenylbutan-2-ylcarbamate
Type:
Small organic molecule
Emp. Form.:
C27H42N2O7S
Mol. Mass.:
538.697
SMILES:
CC(C)(C)C(=O)ON[C@@H](CCc1ccccc1)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1SC1CCCCC1