Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A
Ligand
BDBM50388868
Substrate
n/a
Meas. Tech.
ChEMBL_831051 (CHEMBL2065752)
IC50
31500±n/a nM
Citation
 Cardellina, JH; Roxas-Duncan, VI; Montgomery, V; Eccard, V; Campbell, Y; Hu, X; Khavrutskii, I; Tawa, GJ; Wallqvist, A; Gloer, JB; Phatak, NL; Höller, U; Soman, AG; Joshi, BK; Hein, SM; Wicklow, DT; Smith, LA Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A. ACS Med Chem Lett 3:387-391 (2012) [PubMed]  Article 
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:
BDBM50388868
Synonyms:
CHEMBL472851
Type:
Small organic molecule
Emp. Form.:
C30H18O10
Mol. Mass.:
538.4579
SMILES:
Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c12 |(18.64,-47.19,;19.97,-47.96,;19.98,-49.51,;21.31,-50.27,;21.31,-51.81,;22.64,-49.5,;23.97,-50.28,;23.97,-51.82,;25.3,-49.5,;26.62,-50.27,;26.62,-51.81,;27.96,-49.5,;27.96,-47.96,;29.29,-47.18,;26.63,-47.19,;25.3,-47.96,;23.97,-47.19,;23.97,-45.65,;22.64,-47.96,;21.31,-47.19,;26.6,-44.35,;25.27,-43.59,;23.94,-44.36,;25.27,-42.04,;26.6,-41.27,;26.61,-39.73,;27.93,-42.04,;29.26,-41.26,;29.26,-39.72,;30.59,-42.04,;31.92,-41.27,;31.91,-39.73,;33.25,-42.03,;33.25,-43.58,;34.59,-44.35,;31.92,-44.35,;30.59,-43.58,;29.26,-44.35,;29.26,-45.89,;27.93,-43.58,)|
Structure:
Search PDB for entries with ligand similarity: