Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A2 [1-425]
Ligand
BDBM23296
Substrate
SNAP-25 substrate peptide
Meas. Tech.
BoNT/A LC Metalloprotease Activity Assay
pH
7.3±n/a
Temperature
310.15±n/a K
IC50
10000±800 nM
Citation
 Solaja, BA; Opsenica, D; Smith, KS; Milhous, WK; Terzić, N; Opsenica, I; Burnett, JC; Nuss, J; Gussio, R; Bavari, S Novel 4-aminoquinolines active against chloroquine-resistant and sensitive P. falciparum strains that also inhibit botulinum serotype A. J Med Chem 51:4388-91 (2008) [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:
BDBM23296
Synonyms:
(2S,5R,7S,9R,14R,15R,16S)-14-[(1R)-4-({2-[(7-chloroquinolin-4-yl)amino]ethyl}amino)-1-methylbutyl]-5,9-bis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate | 4-amino-7-chloroquinoline (ACQ)-based compound, 1 | JMC514388 Compound 6
Type:
Small organic molecule
Emp. Form.:
C41H58ClN3O6
Mol. Mass.:
724.369
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)CCCNCCNc1ccnc2cc(Cl)ccc12)OC(C)=O |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
SNAP-25 substrate peptide
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
1978.24
Organism:
n/a
Description:
It is an N-terminal acetylated, C-terminal aminated, synthetic peptide identical in sequence to residues 187-203 of SNAP-25.
Residue:
17
Sequence:
SNKTRIDEANQRATKML