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Target
Botulinum neurotoxin type A2 [1-425]
Ligand
BDBM23299
Substrate
SNAP-25 substrate peptide
Meas. Tech.
BoNT/A LC Metalloprotease Activity Assay
pH
7.3±n/a
Temperature
295.15±n/a K
IC50
3200±920 nM
Citation
 Burnett, JC; Opsenica, D; Sriraghavan, K; Panchal, RG; Ruthel, G; Hermone, AR; Nguyen, TL; Kenny, TA; Lane, DJ; McGrath, CF; Schmidt, JJ; Vennerstrom, JL; Gussio, R; Solaja, BA; Bavari, S A refined pharmacophore identifies potent 4-amino-7-chloroquinoline-based inhibitors of the botulinum neurotoxin serotype A metalloprotease. J Med Chem 50:2127-36 (2007) [PubMed]  Article 
Target
Name:
Botulinum neurotoxin type A2 [1-425]
Synonyms:
BXA2_CLOBJ | BoNT/A LC | Botulinum Neurotoxin Type A | Botulinum neurotoxin A light chain | atx | bna | bonT | bont/a2 | botA
Type:
Metalloprotease
Mol. Mass.:
48687.43
Organism:
Clostridium botulinum
Description:
Recombinant C. botulinum LC/A (1-425) was expressed in E. coli.
Residue:
425
Sequence:
MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHDVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAEHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDVASTLNKAKSIIGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVNFFKVINRKTYLNFDKAVFRINIVPDENYTIKDGFNLKGANLSTNFNGQNTEINSRNFTRLKNFTGLFEF
  
Inhibitor
Name:
BDBM23299
Synonyms:
4-amino-7-chloroquinoline (ACQ)-based compound, 4 | N-{3-[bis({3-[(7-chloroquinolin-4-yl)amino]propyl})amino]propyl}-7-chloroquinolin-4-amine
Type:
Small organic molecule
Emp. Form.:
C36H36Cl3N7
Mol. Mass.:
673.077
SMILES:
Clc1ccc2c(NCCCN(CCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
SNAP-25 substrate peptide
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
3661.13
Organism:
n/a
Description:
The substrate peptide consisted of residues 187-203 of synaptosomes associated protein (SNAP-25).
Residue:
32
Sequence:
NACETYLSNKTRIDEANQRATKMLCARAMIDE