BindingDB logo
myBDB logout

BDBM50117087 CHEMBL194868::CHEMBL312219::N-[2-(4-Amino-phenyldisulfanyl)-ethyl]-3-(3-bromo-phenyl)-2-[(Z)-hydroxyimino]-propionamide

SMILES: Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1

InChI Key: InChIKey=RWSXENRHGAVEJI-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50117087   
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
Mycothiol S-conjugate amidase


(Mycobacterium tuberculosis)
BDBM50117087
PNG
(CHEMBL194868 | CHEMBL312219 | N-[2-(4-Amino-phenyl...)
Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1
Show InChI InChI=1S/C17H18BrN3O2S2/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,8-9,11,19H2,(H,20,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 1.85E+5n/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)
BDBM50117087
PNG
(CHEMBL194868 | CHEMBL312219 | N-[2-(4-Amino-phenyl...)
Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1
Show InChI InChI=1S/C17H18BrN3O2S2/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,8-9,11,19H2,(H,20,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.85E+5n/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)
BDBM50117087
PNG
(CHEMBL194868 | CHEMBL312219 | N-[2-(4-Amino-phenyl...)
Show SMILES Nc1ccc(SSCCNC(=O)C(Cc2cccc(Br)c2)N=O)cc1
Show InChI InChI=1S/C17H18BrN3O2S2/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,8-9,11,19H2,(H,20,22)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.85E+5n/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