Reaction Details |
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Target | Botulinum neurotoxin type A |
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Ligand | BDBM50384439 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_821729 (CHEMBL2038925) |
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Ki | 900±n/a nM |
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Citation | Nuss, JE; Dong, Y; Wanner, LM; Ruthel, G; Wipf, P; Gussio, R; Vennerstrom, JL; Bavari, S; Burnett, JC Pharmacophore Refinement Guides the Rational Design of Nanomolar-Range Inhibitors of the Botulinum Neurotoxin Serotype A Metalloprotease. ACS Med Chem Lett1:301-305 (2010) [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 |
Synonyms: | BXA1_CLOBO | atx | bonT | botA |
Type: | PROTEIN |
Mol. Mass.: | 149450.01 |
Organism: | Clostridium botulinum |
Description: | ChEMBL_1510137 |
Residue: | 1296 |
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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BDBM50384439 |
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n/a |
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Name | BDBM50384439 |
Synonyms: | CHEMBL2035506 |
Type | Small organic molecule |
Emp. Form. | C54H52Cl2N12O4 |
Mol. Mass. | 1003.975 |
SMILES | Clc1ccc2c(NCCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:37,68| |
Structure |
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