| Reaction Details |
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 | Report a problem with these data |
| Target | Botulinum neurotoxin type A |
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| Ligand | BDBM50260300 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_508387 (CHEMBL1008251) |
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| Ki | 10000±n/a nM |
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| 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 |
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| More Info.: | Get all data from this article, Assay Method |
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| Botulinum neurotoxin type A |
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| Name: | Botulinum neurotoxin type A |
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| Synonyms: | BXA1_CLOBH | Botulinum neurotoxin type A | bna | botA |
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| Type: | PROTEIN |
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| Mol. Mass.: | 149421.96 |
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| Organism: | Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A) |
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| Description: | ChEMBL_987932 |
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| Residue: | 1296 |
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| Sequence: | MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLN
PPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGG
STIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY
GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPN
RVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA
KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKV
LNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFT
GLFEFYKLLCVRGIITSKTKSLDKGYNKALNDLCIKVNNWDLFFSPSEDNFTNDLNKGEE
ITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENISIENLSSDIIGQLELMPNIERFPNG
KKYELDKYTMFHYLRAQEFEHGKSRIALTNSVNEALLNPSRVYTFFSSDYVKKVNKATEA
AMFLGWVEQLVYDFTDETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSG
AVILLEFIPEIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVTNWLAK
VNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFNIDDLSSKLNESINKA
MININKFLNQCSVSYLMNSMIPYGVKRLEDFDASLKDALLKYIYDNRGTLIGQVDRLKDK
VNNTLSTDIPFQLSKYVDNQRLLSTFTEYIKNIINTSILNLRYESNHLIDLSRYASKINI
GSKVNFDPIDKNQIQLFNLESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNN
EYTIINCMENNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTIT
NNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYFNLFDKELN
EKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKYVDVNNVGIRGYMYLKGPR
GSVMTTNIYLNSSLYRGTKFIIKKYASGNKDNIVRNNDRVYINVVVKNKEYRLATNASQA
GVEKILSALEIPDVGNLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAK
LVASNWYNRQIERSSRTLGCSWEFIPVDDGWGERPL
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| BDBM50260300 |
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| n/a |
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| Name | BDBM50260300 |
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| Synonyms: | 6-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-(2-(4,5-dihydro-1H-imidazol-2-yl)-1H-indol-6-yl)vinyl)-1H-indole | CHEMBL495454 | NSC-341907 |
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| Type | Small organic molecule |
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| Emp. Form. | C24H22N6 |
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| Mol. Mass. | 394.4717 |
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| SMILES | C1CN=C(N1)c1cc2ccc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)cc2[nH]1 |c:2,t:25| |
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| Structure | 
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