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BDBM50444729 CHEMBL87699

SMILES: Cc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1

InChI Key: InChIKey=CANDCUWSRJILKW-UHFFFAOYSA-N

Data: 2 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50444729   
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
Antrax lethal toxin


(Bacillus anthracis)
BDBM50444729
PNG
(CHEMBL87699)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1
Show InChI InChI=1S/C19H19N3O/c1-13-11-17(20)16-12-15(8-9-18(16)21-13)22-19(23)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-12H,7,10H2,1H3,(H2,20,21)(H,22,23)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis


Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50444729
PNG
(CHEMBL87699)
Show SMILES Cc1cc(N)c2cc(NC(=O)CCc3ccccc3)ccc2n1
Show InChI InChI=1S/C19H19N3O/c1-13-11-17(20)16-12-15(8-9-18(16)21-13)22-19(23)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-12H,7,10H2,1H3,(H2,20,21)(H,22,23)
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay


Bioorg Med Chem 22: 419-34 (2013)


Article DOI: 10.1016/j.bmc.2013.11.009
BindingDB Entry DOI: 10.7270/Q2QV3NZ9
More data for this
Ligand-Target Pair