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BDBM50117084 (5R,10S)-7,9-Dibromo-10-hydroxy-8-methoxy-1-oxa-2-aza-spiro[4.5]deca-2,6,8-triene-3-carboxylic acid {2-[2-amino-5-(3,5,8-trihydroxy-4-oxo-1,4-dihydro-quinolin-6-yl)-3H-imidazol-4-yl]-ethyl}-amide::CHEMBL82170

SMILES: COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCc2[nH]c(N)nc2-c2cc(O)c3ncc(O)c(O)c3c2O)C=C1Br

InChI Key: InChIKey=ZFABPBNMLSLYSF-QPPBQGQZSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50117084   
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)
BDBM50117084
PNG
((5R,10S)-7,9-Dibromo-10-hydroxy-8-methoxy-1-oxa-2-...)
Show SMILES COC1=C(Br)[C@@H](O)[C@@]2(CC(=NO2)C(=O)NCCc2[nH]c(N)nc2-c2cc(O)c3ncc(O)c(O)c3c2O)C=C1Br |c:2,9,41|
Show InChI InChI=1S/C24H22Br2N6O8/c1-39-20-9(25)5-24(21(37)15(20)26)6-11(32-40-24)22(38)28-3-2-10-16(31-23(27)30-10)8-4-12(33)17-14(18(8)35)19(36)13(34)7-29-17/h4-5,7,21,33-35,37H,2-3,6H2,1H3,(H,28,38)(H,29,36)(H3,27,30,31)/t21-,24+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.00E+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