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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Antrax lethal toxin' and Ligand = 'BDBM50329273'   
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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329273
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(3-(4-f...)
Show SMILES Cc1cc(N[C@H](CCCCNCCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C23H31F2N3O2/c1-16-14-20(15-17(2)22(16)25)27-21(23(29)28-30)7-3-4-12-26-13-5-6-18-8-10-19(24)11-9-18/h8-11,14-15,21,26-27,30H,3-7,12-13H2,1-2H3,(H,28,29)/t21-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.30n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay


Bioorg Med Chem Lett 20: 6850-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.058
BindingDB Entry DOI: 10.7270/Q2222V01
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50329273
PNG
((R)-2-(4-fluoro-3,5-dimethylphenylamino)-6-(3-(4-f...)
Show SMILES Cc1cc(N[C@H](CCCCNCCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F |r|
Show InChI InChI=1S/C23H31F2N3O2/c1-16-14-20(15-17(2)22(16)25)27-21(23(29)28-30)7-3-4-12-26-13-5-6-18-8-10-19(24)11-9-18/h8-11,14-15,21,26-27,30H,3-7,12-13H2,1-2H3,(H,28,29)/t21-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.20n/an/an/an/an/an/an/an/a



PanThera Biopharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay


Bioorg Med Chem Lett 21: 2030-3 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.010
BindingDB Entry DOI: 10.7270/Q24M94VB
More data for this
Ligand-Target Pair