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BDBM50227091 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

SMILES: OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2CCOC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O

InChI Key: InChIKey=ZPFSWDAMAHIEOS-NDRYKJPLSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50227091   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
LmbE-related protein


(Mycobacterium tuberculosis)
BDBM50227091
PNG
(CHEMBL239416 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...)
Show 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|
Show InChI InChI=1S/C23H31FN2O6S/c24-14-6-4-5-13(11-14)22-25-16(9-10-31-22)21(30)26-18-20(29)19(28)17(12-27)32-23(18)33-15-7-2-1-3-8-15/h4-6,11,15-20,23,27-29H,1-3,7-10,12H2,(H,26,30)/t16?,17-,18-,19-,20-,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+4n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MshB by fluorescence-detected HPLC assay


J Med Chem 50: 6326-36 (2007)


Article DOI: 10.1021/jm070669h
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50227091
PNG
(CHEMBL239416 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...)
Show 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|
Show InChI InChI=1S/C23H31FN2O6S/c24-14-6-4-5-13(11-14)22-25-16(9-10-31-22)21(30)26-18-20(29)19(28)17(12-27)32-23(18)33-15-7-2-1-3-8-15/h4-6,11,15-20,23,27-29H,1-3,7-10,12H2,(H,26,30)/t16?,17-,18-,19-,20-,23-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MCA by fluorescence-detected HPLC assay


J Med Chem 50: 6326-36 (2007)


Article DOI: 10.1021/jm070669h
More data for this
Ligand-Target Pair