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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 = 'BDBM50261975'   
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)
BDBM50261975
PNG
(2-(3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbo...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(n1)C(=O)NNC(=S)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5O2S/c1-20(2,3)13-6-4-12(5-7-13)16-26-18(31-29-16)17(30)27-28-19(32)25-15-10-8-14(9-11-15)21(22,23)24/h4-11H,1-3H3,(H,27,30)(H2,25,28,32)
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
380n/an/an/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay


Bioorg Med Chem 17: 3352-68 (2009)


Article DOI: 10.1016/j.bmc.2009.03.040
BindingDB Entry DOI: 10.7270/Q2D50N0X
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM50261975
PNG
(2-(3-(4-tert-butylphenyl)-1,2,4-oxadiazole-5-carbo...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(n1)C(=O)NNC(=S)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H20F3N5O2S/c1-20(2,3)13-6-4-12(5-7-13)16-26-18(31-29-16)17(30)27-28-19(32)25-15-10-8-14(9-11-15)21(22,23)24/h4-11H,1-3H3,(H,27,30)(H2,25,28,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.80E+3n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay


Bioorg Med Chem 17: 3352-68 (2009)


Article DOI: 10.1016/j.bmc.2009.03.040
BindingDB Entry DOI: 10.7270/Q2D50N0X
More data for this
Ligand-Target Pair