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BDBM50227096 (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

SMILES: OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)\C=C\CCc2ccccc2)[C@H](O)[C@H]1O

InChI Key: InChIKey=RVHXJNMKPZMFIE-QPHOAESRSA-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 = 50227096   
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)
BDBM50227096
PNG
((E)-N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dih...)
Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)\C=C\CCc2ccccc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C22H33NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,8-10,14,17-26H,2,5-7,11-13,15H2/b14-8+/t18-,19-,20-,21-,22-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.05E+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 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)
BDBM50227096
PNG
((E)-N-((2R,3R,4R,5S,6R)-2-(cyclohexylthio)-4,5-dih...)
Show SMILES OC[C@@H]1O[C@@H](SC2CCCCC2)[C@@H](NS(=O)(=O)\C=C\CCc2ccccc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C22H33NO6S2/c24-15-18-20(25)21(26)19(22(29-18)30-17-12-5-2-6-13-17)23-31(27,28)14-8-7-11-16-9-3-1-4-10-16/h1,3-4,8-10,14,17-26H,2,5-7,11-13,15H2/b14-8+/t18-,19-,20-,21-,22-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.00E+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 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