| Reaction Details |
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 | Report a problem with these data |
| Target | Botulinum neurotoxin type A |
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| Ligand | BDBM50100895 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_599110 (CHEMBL1047165) |
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| Ki | 10000±n/a nM |
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| Citation |  Burnett, JC; Wang, C; Nuss, JE; Nguyen, TL; Hermone, AR; Schmidt, JJ; Gussio, R; Wipf, P; Bavari, S Pharmacophore-guided lead optimization: the rational design of a non-zinc coordinating, sub-micromolar inhibitor of the botulinum neurotoxin serotype a metalloprotease. Bioorg Med Chem Lett19:5811-3 (2009) [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_CLOBO | atx | bonT | botA |
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| Type: | PROTEIN |
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| Mol. Mass.: | 149450.01 |
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| Organism: | Clostridium botulinum |
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| Description: | ChEMBL_1510137 |
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| Residue: | 1296 |
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| Sequence: | MPFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLN
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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| BDBM50100895 |
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| n/a |
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| Name | BDBM50100895 |
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| Synonyms: | 2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-carboximidamide | 2-[4-(4-Carbamimidoyl-phenoxy)-phenyl]-1H-indole-6-carboxamidine | CHEMBL289577 | NSC-240898 |
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| Type | Small organic molecule |
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| Emp. Form. | C22H19N5O |
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| Mol. Mass. | 369.4192 |
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| SMILES | NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 |
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| Structure | 
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