Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A
Ligand
BDBM88695
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:
BDBM88695
Synonyms:
MLS000529691 | N-[(2-methyl-1H-indol-5-yl)methyl]-4-(1-piperidinylsulfonyl)benzamide | N-[(2-methyl-1H-indol-5-yl)methyl]-4-piperidin-1-ylsulfonyl-benzamide | N-[(2-methyl-1H-indol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide | N-[(2-methyl-1H-indol-5-yl)methyl]-4-piperidinosulfonyl-benzamide | SMR000127182 | cid_4417817
Type:
Small organic molecule
Emp. Form.:
C22H25N3O3S
Mol. Mass.:
411.517
SMILES:
Cc1cc2cc(CNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCCC3)ccc2[nH]1
Structure:
Search PDB for entries with ligand similarity: