Reaction Details |
| Report a problem with these data |
Target | Botulinum neurotoxin type A |
---|
Ligand | BDBM50242337 |
---|
Substrate/Competitor | n/a |
---|
Meas. Tech. | ChEMBL_508387 (CHEMBL1008251) |
---|
Ki | 700±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 Chem282:5004-14 (2007) [PubMed] Article |
---|
More Info.: | Get all data from this article, Assay Method |
---|
|
Botulinum neurotoxin type A |
---|
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: | MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLN
PPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGG
STIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY
GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPN
RVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA
KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKV
LNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFT
GLFEFYKLLCVRGIITSKTKSLDKGYNKALNDLCIKVNNWDLFFSPSEDNFTNDLNKGEE
ITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENISIENLSSDIIGQLELMPNIERFPNG
KKYELDKYTMFHYLRAQEFEHGKSRIALTNSVNEALLNPSRVYTFFSSDYVKKVNKATEA
AMFLGWVEQLVYDFTDETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSG
AVILLEFIPEIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVTNWLAK
VNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFNIDDLSSKLNESINKA
MININKFLNQCSVSYLMNSMIPYGVKRLEDFDASLKDALLKYIYDNRGTLIGQVDRLKDK
VNNTLSTDIPFQLSKYVDNQRLLSTFTEYIKNIINTSILNLRYESNHLIDLSRYASKINI
GSKVNFDPIDKNQIQLFNLESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNN
EYTIINCMENNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTIT
NNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYFNLFDKELN
EKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKYVDVNNVGIRGYMYLKGPR
GSVMTTNIYLNSSLYRGTKFIIKKYASGNKDNIVRNNDRVYINVVVKNKEYRLATNASQA
GVEKILSALEIPDVGNLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAK
LVASNWYNRQIERSSRTLGCSWEFIPVDDGWGERPL
|
|
|
BDBM50242337 |
---|
n/a |
---|
Name | BDBM50242337 |
Synonyms: | (S)-2-{(S)-2-[(S)-6-Amino-2-((S)-2-{(S)-2-[(S)-5-guanidino-2-((S)-2-mercapto-3-phenyl-propionylamino)-pentanoylamino]-propionylamino}-propionylamino)-hexanoylamino]-4-methylsulfanyl-butyrylamino}-4-methyl-pentanoic acid | CHEMBL508950 |
Type | Small organic molecule |
Emp. Form. | C38H64N10O8S2 |
Mol. Mass. | 853.107 |
SMILES | [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#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])-[#6](-[#8])=O |r| |
Structure |
|