Reaction Details |
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Target | Botulinum neurotoxin type A |
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Ligand | BDBM50013666 |
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Substrate/Competitor | n/a |
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Meas. Tech. | ChEMBL_1349201 (CHEMBL3267975) |
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IC50 | 11810±n/a nM |
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Citation | Videnovic, M; Opsenica, DM; Burnett, JC; Gomba, L; Nuss, JE; Selakovic, Z; Konstantinovic, J; Krstic, M; Segan, S; Zlatovic, M; Sciotti, RJ; Bavari, S; Solaja, BA Second generation steroidal 4-aminoquinolines are potent, dual-target inhibitors of the botulinum neurotoxin serotype A metalloprotease and P. falciparum malaria. J Med Chem57:4134-53 (2014) [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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BDBM50013666 |
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n/a |
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Name | BDBM50013666 |
Synonyms: | CHEMBL3264170 |
Type | Small organic molecule |
Emp. Form. | C21H26ClN3 |
Mol. Mass. | 355.904 |
SMILES | Clc1ccc2c(NCCNC34CC5CC(CC(C5)C3)C4)ccnc2c1 |TLB:13:14:11.12.17:18,THB:13:12:18:19.14.15,15:14:11:17.16.18,15:16:11:19.13.14| |
Structure |
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