Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type A
Ligand
BDBM50260293
Substrate
n/a
Meas. Tech.
ChEMBL_508387 (CHEMBL1008251)
Ki
4000±n/a nM
Citation
 Burnett, JC; Ruthel, G; Stegmann, CM; Panchal, RG; Nguyen, TL; Hermone, AR; Stafford, RG; Lane, DJ; Kenny, TA; McGrath, CF; Wipf, P; Stahl, AM; Schmidt, JJ; Gussio, R; Brunger, AT; Bavari, S Inhibition of metalloprotease botulinum serotype A from a pseudo-peptide binding mode to a small molecule that is active in primary neurons. J Biol Chem 282:5004-14 (2007) [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:
BDBM50260293
Synonyms:
(S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guanidino-2-((S)-2-mercapto-3-phenylpropanamido)pentanamido)propanamido)-3-hydroxybutanamido)hexanoic acid | CHEMBL507218
Type:
Small organic molecule
Emp. Form.:
C28H46N8O7S
Mol. Mass.:
638.779
SMILES:
[#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
Structure:
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