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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 = 'BDBM50117078'   
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)
BDBM50117078
PNG
(CHEMBL197081 | CHEMBL312123 | N-[2-(4-Amino-phenyl...)
Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1
Show InChI InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23)
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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 3.50E+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)
BDBM50117078
PNG
(CHEMBL197081 | CHEMBL312123 | N-[2-(4-Amino-phenyl...)
Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1
Show InChI InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23)
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KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.50E+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)
BDBM50117078
PNG
(CHEMBL197081 | CHEMBL312123 | N-[2-(4-Amino-phenyl...)
Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2ccc(O)c(Cl)c2)N=O)cc1
Show InChI InChI=1S/C17H18ClN3O3S2/c18-14-9-11(1-6-16(14)22)10-15(21-24)17(23)20-7-8-25-26-13-4-2-12(19)3-5-13/h1-6,9,15,22H,7-8,10,19H2,(H,20,23)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.50E+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