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BDBM50227094 CHEMBL391010::N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-3-yl)-2-(3-fluorophenyl)-4,5-dihydrooxazole-4-carboxamide

SMILES: OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2COC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O

InChI Key: InChIKey=RNGOHNDBGLSAEQ-CJJUXZNXSA-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 = 50227094   
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)
BDBM50227094
PNG
(CHEMBL391010 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...)
Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2COC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O |w:16.16,c:20|
Show InChI InChI=1S/C22H29FN2O6S/c23-13-6-4-5-12(9-13)21-24-15(11-30-21)20(29)25-17-19(28)18(27)16(10-26)31-22(17)32-14-7-2-1-3-8-14/h4-6,9,14-19,22,26-28H,1-3,7-8,10-11H2,(H,25,29)/t15?,16-,17-,18-,19-,22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80E+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
BindingDB Entry DOI: 10.7270/Q21J99H9
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50227094
PNG
(CHEMBL391010 | N-((2R,3R,4R,5S,6R)-2-(cyclohexylth...)
Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NC(=O)C2COC(=N2)c2cccc(F)c2)[C@H](O)[C@H]1O |w:16.16,c:20|
Show InChI InChI=1S/C22H29FN2O6S/c23-13-6-4-5-12(9-13)21-24-15(11-30-21)20(29)25-17-19(28)18(27)16(10-26)31-22(17)32-14-7-2-1-3-8-14/h4-6,9,14-19,22,26-28H,1-3,7-8,10-11H2,(H,25,29)/t15?,16-,17-,18-,19-,22-/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
BindingDB Entry DOI: 10.7270/Q21J99H9
More data for this
Ligand-Target Pair