| Reaction Details |
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 | Report a problem with these data |
| Target | 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase |
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| Ligand | BDBM50227091 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_452329 (CHEMBL902566) |
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| IC50 | 10000±n/a nM |
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| 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 Chem50:6326-36 (2007) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase |
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| Name: | 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase |
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| Synonyms: | LmbE-related protein | MSHB_MYCTU | mshB |
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| Type: | PROTEIN |
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| Mol. Mass.: | 31733.34 |
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| Organism: | Mycobacterium tuberculosis |
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| Description: | ChEMBL_627600 |
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| Residue: | 303 |
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| Sequence: | MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGEVIGDRWAQLTADH
ADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGA
LVAIIRELRPHVVVTYDPNGGYGHPDHVHTHTVTTAAVAAAGVGSGTADHPGDPWTVPKF
YWTVLGLSALISGARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAA
LAAHATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFTA
SGT
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| BDBM50227091 |
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| n/a |
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| Name | BDBM50227091 |
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| 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 |
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| Type | Small organic molecule |
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| Emp. Form. | C23H31FN2O6S |
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| Mol. Mass. | 482.565 |
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| 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| |
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| Structure | 
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