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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Mycothiol S-conjugate amidase' and Ligand = 'BDBM50117086'   
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)
BDBM50117086
PNG
(8,10-Dibromo-4-hydroxy-9-methoxy-1,6-dioxa-2-aza-s...)
Show SMILES COC1=C(Br)C[C@@]2(ON=C([C@@H]2O)C(=O)NCCOc2c(Br)cc(cc2Br)C(O)CN)OC=C1Br |c:2,8,33|
Show InChI InChI=1S/C20H21Br4N3O7/c1-31-16-12(23)6-20(33-8-13(16)24)18(29)15(27-34-20)19(30)26-2-3-32-17-10(21)4-9(5-11(17)22)14(28)7-25/h4-5,8,14,18,28-29H,2-3,6-7,25H2,1H3,(H,26,30)/t14?,18-,20-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.60E+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