Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A2 [1-425]
Ligand
BDBM23260
Substrate
SNAPtide
Meas. Tech.
Evaluation of Inhibitors with Recombinant LC/A
pH
7.4±n/a
Temperature
296.15±n/a K
IC50
7600±n/a nM
Citation
 Eubanks, LM; Hixon, MS; Jin, W; Hong, S; Clancy, CM; Tepp, WH; Baldwin, MR; Malizio, CJ; Goodnough, MC; Barbieri, JT; Johnson, EA; Boger, DL; Dickerson, TJ; Janda, KD An in vitro and in vivo disconnect uncovered through high-throughput identification of botulinum neurotoxin A antagonists. Proc Natl Acad Sci U S A 104:2602-7 (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:
BDBM23260
Synonyms:
1-{[({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)({[(2-phenylcyclopropyl)carbamoyl]methyl})carbamoyl]methyl}-N-[(1S,2S)-2-[(1-{[({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)({[(2-phenylcyclopropyl)carbamoyl]methyl})carbamoyl]methyl}-1H-indole-2-)amido]cyclohexyl]-1H-indole-2-carboxamide | HD4-A2B7
Type:
Small organic molecule
Emp. Form.:
C72H78N10O10
Mol. Mass.:
1243.4507
SMILES:
COc1ccc(CCNC(=O)CN(CC(=O)NC2CC2c2ccccc2)C(=O)Cn2c(cc3ccccc23)C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2ccc(OC)cc2)CC(=O)NC2CC2c2ccccc2)cc1 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
SNAPtide
Synonyms:
n/a
Type:
Fluorogenic Substrate
Mol. Mass.:
358.43
Organism:
n/a
Description:
Peptide derived from synaptosomes associated protein, SNAP-25. (U.S. Patent #6504006. List Biological Laboratories, Inc., Campbell, CA.).
Residue:
3
Sequence:
NA