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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50384950'   
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
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384950
PNG
(CHEMBL2037386)
Show SMILES Clc1ccc2c(NCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C42H40Cl2N6S/c43-33-11-13-35-37(17-23-49-39(35)25-33)47-21-1-19-45-27-29-3-7-31(8-4-29)41-15-16-42(51-41)32-9-5-30(6-10-32)28-46-20-2-22-48-38-18-24-50-40-26-34(44)12-14-36(38)40/h3-18,23-26,45-46H,1-2,19-22,27-28H2,(H,47,49)(H,48,50)
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PC cid
PC sid
UniChem

Similars

Article
PubMed
302n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


Eur J Med Chem 53: 374-9 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.043
BindingDB Entry DOI: 10.7270/Q2TB17ZB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50384950
PNG
(CHEMBL2037386)
Show SMILES Clc1ccc2c(NCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C42H40Cl2N6S/c43-33-11-13-35-37(17-23-49-39(35)25-33)47-21-1-19-45-27-29-3-7-31(8-4-29)41-15-16-42(51-41)32-9-5-30(6-10-32)28-46-20-2-22-48-38-18-24-50-40-26-34(44)12-14-36(38)40/h3-18,23-26,45-46H,1-2,19-22,27-28H2,(H,47,49)(H,48,50)
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
302n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair