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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Mycothiol S-conjugate amidase' and Ligand = 'BDBM50117083'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50117083
PNG
(3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl...)
Show SMILES Fc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1
Show InChI InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11H2,(H,20,22)
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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
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 Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculosis


Bioorg Med Chem Lett 12: 2487-90 (2002)

More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50117083
PNG
(3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl...)
Show SMILES Fc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1
Show InChI InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11H2,(H,20,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
More data for this
Ligand-Target Pair
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50117083
PNG
(3-(3-Bromo-phenyl)-N-[2-(4-fluoro-phenyldisulfanyl...)
Show SMILES Fc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1
Show InChI InChI=1S/C17H16BrFN2O2S2/c18-13-3-1-2-12(10-13)11-16(21-23)17(22)20-8-9-24-25-15-6-4-14(19)5-7-15/h1-7,10,16H,8-9,11H2,(H,20,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis detoxification enzyme mycothiol-S-conjugate amidase (MCA)


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
More data for this
Ligand-Target Pair