Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A2 [1-425]
Ligand
BDBM24727
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
11810±1600 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:
BDBM24727
Synonyms:
4-Aminoquinoline, 17 | [2-(adamantan-1-yl)ethyl]({2-[(7-chloroquinolin-4-yl)amino]ethyl})amine
Type:
Small organic molecule
Emp. Form.:
C23H30ClN3
Mol. Mass.:
383.957
SMILES:
Clc1ccc2c(NCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1 |TLB:11:12:15:18.19.17,THB:17:18:13:15.21.16,17:16:13:18.19.20,20:18:15:21.13.12,20:12:15:18.19.17|
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