Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A2 [1-425]
Ligand
BDBM28912
Substrate
SNAP-25-based peptide substrate
Meas. Tech.
In Vitro Assessment of Peptide Substrate Cleavage by BoNTA-LC
pH
7.4±n/a
Temperature
295.15±n/a K
IC50
10000±1000 nM
Citation
 Moe, ST; Thompson, AB; Smith, GM; Fredenburg, RA; Stein, RL; Jacobson, AR Botulinum neurotoxin serotype A inhibitors: small-molecule mercaptoacetamide analogs. Bioorg Med Chem 17:3072-9 (2009) [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:
BDBM28912
Synonyms:
2-mercaptoacetamide, 12d | 2-sulfanyl-N-{3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
Type:
Small organic molecule
Emp. Form.:
C12H10F3N3OS
Mol. Mass.:
301.288
SMILES:
FC(F)(F)c1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
SNAP-25-based peptide substrate
Synonyms:
n/a
Type:
Fluorescent peptide
Mol. Mass.:
3503.44
Organism:
n/a
Description:
n/a
Residue:
29
Sequence:
SNRTRIDEANDINITRPHENYLKRACRML