| Reaction Details |
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 | Report a problem with these data |
| Target | Botulinum neurotoxin type A |
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| Ligand | BDBM52237 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1652630 (CHEMBL4001885) |
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| IC50 | 700±n/a nM |
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| Citation |  Harrell, WA; Vieira, RC; Ensel, SM; Montgomery, V; Guernieri, R; Eccard, VS; Campbell, Y; Roxas-Duncan, V; Cardellina, JH; Webb, RP; Smith, LA A matrix-focused structure-activity and binding site flexibility study of quinolinol inhibitors of botulinum neurotoxin serotype A. Bioorg Med Chem Lett27:675-678 (2017) [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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| BDBM52237 |
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| n/a |
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| Name | BDBM52237 |
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| Synonyms: | 2-methyl-7-[phenyl-(2-pyridinylamino)methyl]-8-quinolinol | 2-methyl-7-[phenyl-(2-pyridylamino)methyl]quinolin-8-ol | 2-methyl-7-[phenyl-(pyridin-2-ylamino)methyl]quinolin-8-ol | MLS000522853 | Oxyquinoline, D2, #5 | SMR000128119 | cid_4999481 |
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| Type | Small organic molecule |
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| Emp. Form. | C22H19N3O |
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| Mol. Mass. | 341.4058 |
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| SMILES | Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3)c(O)c2n1 |
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| Structure | 
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