Target
Botulinum neurotoxin type A
Ligand
BDBM81261
Substrate
n/a
Meas. Tech.
High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02
EC50
>20000±n/a nM
Citation
 PubChem, PC High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02 PubChem Bioassay (2012)[AID] 
Target
Name:
Botulinum neurotoxin type A
Synonyms:
BXA1_CLOBH | Botulinum neurotoxin type A | bna | botA
Type:
PROTEIN
Mol. Mass.:
149421.96
Organism:
Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
Description:
ChEMBL_987932
Residue:
1296
Sequence:
MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLFEFYKLLCVRGIITSKTKSLDKGYNKALNDLCIKVNNWDLFFSPSEDNFTNDLNKGEEITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENISIENLSSDIIGQLELMPNIERFPNGKKYELDKYTMFHYLRAQEFEHGKSRIALTNSVNEALLNPSRVYTFFSSDYVKKVNKATEAAMFLGWVEQLVYDFTDETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSGAVILLEFIPEIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVTNWLAKVNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFNIDDLSSKLNESINKAMININKFLNQCSVSYLMNSMIPYGVKRLEDFDASLKDALLKYIYDNRGTLIGQVDRLKDKVNNTLSTDIPFQLSKYVDNQRLLSTFTEYIKNIINTSILNLRYESNHLIDLSRYASKINIGSKVNFDPIDKNQIQLFNLESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNNEYTIINCMENNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTITNNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYFNLFDKELNEKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKYVDVNNVGIRGYMYLKGPRGSVMTTNIYLNSSLYRGTKFIIKKYASGNKDNIVRNNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVGNLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAKLVASNWYNRQIERSSRTLGCSWEFIPVDDGWGERPL
  
Inhibitor
Name:
BDBM81261
Synonyms:
3-methoxy-N,N-dimethyl-4-[(1-methyl-2-phenyl-4-pyrazolo[1,5-a]indol-1-iumylidene)methyl]aniline;trifluoromethanesulfonate | 3-methoxy-N,N-dimethyl-4-[(1-methyl-2-phenyl-pyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]aniline;tris(fluoranyl)methanesulfonate | 3-methoxy-N,N-dimethyl-4-[(1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]aniline;trifluoromethanesulfonate | MLS002702449 | SMR001566010 | [3-methoxy-4-[(1-methyl-2-phenyl-pyrazol[1,5-a]indol-1-ium-4-ylidene)methyl]phenyl]-dimethyl-amine;triflate | cid_395175
Type:
Small organic molecule
Emp. Form.:
C27H26N3O
Mol. Mass.:
408.5143
SMILES:
COc1cc(ccc1C=c1c2cc(-c3ccccc3)[n+](C)n2c2ccccc12)N(C)C
Structure:
Search PDB for entries with ligand similarity: