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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 = 'BDBM50117090'   
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)
BDBM50117090
PNG
((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br
Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)
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PC cid
PC sid
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Patents

PubMed
n/an/a 2.80E+3n/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)
BDBM50117090
PNG
((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br
Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)
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UniProtKB/SwissProt

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CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.80E+3n/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)
BDBM50117090
PNG
((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br
Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 2.80E+3n/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