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Target
Botulinum neurotoxin type A
Ligand
BDBM52237
Substrate
n/a
Meas. Tech.
ChEMBL_1652630 (CHEMBL4001885)
IC50
700±n/a nM
Citation
 Harrell, WA; Vieira, RC; Ensel, SM; Montgomery, V; Guernieri, R; Eccard, VS; Campbell, Y; Roxas-Duncan, V; Cardellina, JH; Webb, RP; Smith, LA A matrix-focused structure-activity and binding site flexibility study of quinolinol inhibitors of botulinum neurotoxin serotype A. Bioorg Med Chem Lett 27:675-678 (2017) [PubMed]  Article 
Target
Name:
Botulinum neurotoxin type A
Synonyms:
BXA1_CLOBO | atx | bonT | botA
Type:
PROTEIN
Mol. Mass.:
149450.01
Organism:
Clostridium botulinum
Description:
ChEMBL_1510137
Residue:
1296
Sequence:
MPFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFTGLFEFYKLLCVRGIITSKTKSLDKGYNKALNDLCIKVNNWDLFFSPSEDNFTNDLNKGEEITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENISIENLSSDIIGQLELMPNIERFPNGKKYELDKYTMFHYLRAQEFEHGKSRIALTNSVNEALLNPSRVYTFFSSDYVKKVNKATEAAMFLGWVEQLVYDFTDETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSGAVILLEFIPEIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVTNWLAKVNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFNIDDLSSKLNESINKAMININKFLNQCSVSYLMNSMIPYGVKRLEDFDASLKDALLKYIYDNRGTLIGQVDRLKDKVNNTLSTDIPFQLSKYVDNQRLLSTFTEYIKNIINTSILNLRYESNHLIDLSRYASKINIGSKVNFDPIDKNQIQLFNLESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNNEYTIINCMENNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTITNNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYFNLFDKELNEKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKYVDVNNVGIRGYMYLKGPRGSVMTTNIYLNSSLYRGTKFIIKKYASGNKDNIVRNNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVGNLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAKLVASNWYNRQIERSSRTLGCSWEFIPVDDGWGERPL
  
Inhibitor
Name:
BDBM52237
Synonyms:
2-methyl-7-[phenyl-(2-pyridinylamino)methyl]-8-quinolinol | 2-methyl-7-[phenyl-(2-pyridylamino)methyl]quinolin-8-ol | 2-methyl-7-[phenyl-(pyridin-2-ylamino)methyl]quinolin-8-ol | MLS000522853 | Oxyquinoline, D2, #5 | SMR000128119 | cid_4999481
Type:
Small organic molecule
Emp. Form.:
C22H19N3O
Mol. Mass.:
341.4058
SMILES:
Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3)c(O)c2n1
Structure:
Search PDB for entries with ligand similarity: