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Target
Botulinum neurotoxin type A
Ligand
BDBM50067697
Substrate
n/a
Meas. Tech.
ChEMBL_969521 (CHEMBL2406032)
IC50
26±n/a nM
Citation
 Opsenica, IM; Tot, M; Gomba, L; Nuss, JE; Sciotti, RJ; Bavari, S; Burnett, JC; Solaja, BA 4-Amino-7-chloroquinolines: probing ligand efficiency provides botulinum neurotoxin serotype A light chain inhibitors with significant antiprotozoal activity. J Med Chem 56:5860-71 (2014) [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:
BDBM50067697
Synonyms:
7-chloro-N-(3-(3-(7-chloroquinolin-4-ylamino)propylamino)propyl)quinolin-4-amine | CHEMBL42527 | N-(7-Chloro-quinolin-4-yl)-N'-[3-(7-chloro-quinolin-4-ylamino)-propyl]-propane-1,3-diamine | N1-(7-chloroquinolin-4-yl)-N3-(3-(7-chloroquinolin-4-ylamino)propyl)propane-1,3-diamine
Type:
Small organic molecule
Emp. Form.:
C24H25Cl2N5
Mol. Mass.:
454.395
SMILES:
Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
Structure:
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