| Reaction Details |
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 | Report a problem with these data |
| Target | Botulinum neurotoxin type E |
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| Ligand | BDBM50322673 |
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| Substrate/Competitor | n/a |
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| Meas. Tech. | ChEMBL_1590439 (CHEMBL3830809) |
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| IC50 | 3200±n/a nM |
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| Citation |  Kumar, G; Agarwal, R; Swaminathan, S Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure-activity relationship and a pharmacophore model. Bioorg Med Chem24:3978-3985 (2016) [PubMed] Article |
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| More Info.: | Get all data from this article, Assay Method |
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| Botulinum neurotoxin type E |
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| Name: | Botulinum neurotoxin type E |
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| Synonyms: | BXE_CLOBO | BoNT/E | Bontoxilysin-E | Botulinum neurotoxin E heavy chain | Botulinum neurotoxin E light chain | Botulinum neurotoxin type E | botE |
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| Type: | PROTEIN |
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| Mol. Mass.: | 143842.39 |
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| Organism: | Clostridium botulinum |
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| Description: | ChEMBL_103941 |
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| Residue: | 1251 |
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| Sequence: | MPKINSFNYNDPVNDRTILYIKPGGCQEFYKSFNIMKNIWIIPERNVIGTTPQDFHPPTS
LKNGDSSYYDPNYLQSDEEKDRFLKIVTKIFNRINNNLSGGILLEELSKANPYLGNDNTP
DNQFHIGDASAVEIKFSNGSQDILLPNVIIMGAEPDLFETNSSNISLRNNYMPSNHRFGS
IAIVTFSPEYSFRFNDNCMNEFIQDPALTLMHELIHSLHGLYGAKGITTKYTITQKQNPL
ITNIRGTNIEEFLTFGGTDLNIITSAQSNDIYTNLLADYKKIASKLSKVQVSNPLLNPYK
DVFEAKYGLDKDASGIYSVNINKFNDIFKKLYSFTEFDLRTKFQVKCRQTYIGQYKYFKL
SNLLNDSIYNISEGYNINNLKVNFRGQNANLNPRIITPITGRGLVKKIIRFCKNIVSVKG
IRKSICIEINNGELFFVASENSYNDDNINTPKEIDDTVTSNNNYENDLDQVILNFNSESA
PGLSDEKLNLTIQNDAYIPKYDSNGTSDIEQHDVNELNVFFYLDAQKVPEGENNVNLTSS
IDTALLEQPKIYTFFSSEFINNVNKPVQAALFVSWIQQVLVDFTTEANQKSTVDKIADIS
IVVPYIGLALNIGNEAQKGNFKDALELLGAGILLEFEPELLIPTILVFTIKSFLGSSDNK
NKVIKAINNALKERDEKWKEVYSFIVSNWMTKINTQFNKRKEQMYQALQNQVNAIKTIIE
SKYNSYTLEEKNELTNKYDIKQIENELNQKVSIAMNNIDRFLTESSISYLMKIINEVKIN
KLREYDENVKTYLLNYIIQHGSILGESQQELNSMVTDTLNNSIPFKLSSYTDDKILISYF
NKFFKRIKSSSVLNMRYKNDKYVDTSGYDSNININGDVYKYPTNKNQFGIYNDKLSEVNI
SQNDYIIYDNKYKNFSISFWVRIPNYDNKIVNVNNEYTIINCMRDNNSGWKVSLNHNEII
WTFEDNRGINQKLAFNYGNANGISDYINKWIFVTITNDRLGDSKLYINGNLIDQKSILNL
GNIHVSDNILFKIVNCSYTRYIGIRYFNIFDKELDETEIQTLYSNEPNTNILKDFWGNYL
LYDKEYYLLNVLKPNNFIDRRKDSTLSINNIRSTILLANRLYSGIKVKIQRVNNSSTNDN
LVRKNDQVYINFVASKTHLFPLYADTATTNKEKTIKISSSGNRFNQVVVMNSVGNCTMNF
KNNNGNNIGLLGFKADTVVASTWYYTHMRDHTNSNGCFWNFISEEHGWQEK
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| BDBM50322673 |
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| n/a |
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| Name | BDBM50322673 |
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| Synonyms: | 2'-(9H-fluoren-2-ylcarbamoyl)-4,4'-dichlorobiphenyl-2-carboxylic acid | CHEMBL1173812 |
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| Type | Small organic molecule |
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| Emp. Form. | C27H17Cl2NO3 |
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| Mol. Mass. | 474.335 |
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| SMILES | OC(=O)c1cc(Cl)ccc1-c1ccc(Cl)cc1C(=O)Nc1ccc-2c(Cc3ccccc-23)c1 |
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| Structure | 
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