Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A2 [1-425]
Ligand
BDBM23306
Substrate
SNAP-25 substrate peptide
Meas. Tech.
BoNT/A LC Metalloprotease Activity Assay
pH
7.3±n/a
Temperature
295.15±n/a K
Comments
62% inhibition uM.
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:
BDBM23306
Synonyms:
4-amino-7-chloroquinoline (ACQ)-based compound, 11 | methyl (4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5-[2-({2-[(7-chloroquinolin-4-yl)amino]ethyl}amino)ethoxy]-9,16-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoate
Type:
Small organic molecule
Emp. Form.:
C42H60ClN3O7
Mol. Mass.:
754.395
SMILES:
[H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)OCCNCCNc1ccnc2cc(Cl)ccc12 |r|
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