Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type E
Ligand
BDBM50189883
Substrate
n/a
Meas. Tech.
ChEMBL_1929501 (CHEMBL4432677)
Ki
1290±n/a nM
Citation
 Zhou, Y; McGillick, BE; Teng, YG; Haranahalli, K; Ojima, I; Swaminathan, S; Rizzo, RC Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity. Bioorg Med Chem 24:4875-4889 (2016) [PubMed]  Article 
Target
Name:
Botulinum neurotoxin type E
Synonyms:
BXE_CLOBO | BoNT/E | Bontoxilysin-E | Botulinum neurotoxin E heavy chain | Botulinum neurotoxin E light chain | Botulinum neurotoxin type E | botE
Type:
PROTEIN
Mol. Mass.:
143842.39
Organism:
Clostridium botulinum
Description:
ChEMBL_103941
Residue:
1251
Sequence:
MPKINSFNYNDPVNDRTILYIKPGGCQEFYKSFNIMKNIWIIPERNVIGTTPQDFHPPTSLKNGDSSYYDPNYLQSDEEKDRFLKIVTKIFNRINNNLSGGILLEELSKANPYLGNDNTPDNQFHIGDASAVEIKFSNGSQDILLPNVIIMGAEPDLFETNSSNISLRNNYMPSNHRFGSIAIVTFSPEYSFRFNDNCMNEFIQDPALTLMHELIHSLHGLYGAKGITTKYTITQKQNPLITNIRGTNIEEFLTFGGTDLNIITSAQSNDIYTNLLADYKKIASKLSKVQVSNPLLNPYKDVFEAKYGLDKDASGIYSVNINKFNDIFKKLYSFTEFDLRTKFQVKCRQTYIGQYKYFKLSNLLNDSIYNISEGYNINNLKVNFRGQNANLNPRIITPITGRGLVKKIIRFCKNIVSVKGIRKSICIEINNGELFFVASENSYNDDNINTPKEIDDTVTSNNNYENDLDQVILNFNSESAPGLSDEKLNLTIQNDAYIPKYDSNGTSDIEQHDVNELNVFFYLDAQKVPEGENNVNLTSSIDTALLEQPKIYTFFSSEFINNVNKPVQAALFVSWIQQVLVDFTTEANQKSTVDKIADISIVVPYIGLALNIGNEAQKGNFKDALELLGAGILLEFEPELLIPTILVFTIKSFLGSSDNKNKVIKAINNALKERDEKWKEVYSFIVSNWMTKINTQFNKRKEQMYQALQNQVNAIKTIIESKYNSYTLEEKNELTNKYDIKQIENELNQKVSIAMNNIDRFLTESSISYLMKIINEVKINKLREYDENVKTYLLNYIIQHGSILGESQQELNSMVTDTLNNSIPFKLSSYTDDKILISYFNKFFKRIKSSSVLNMRYKNDKYVDTSGYDSNININGDVYKYPTNKNQFGIYNDKLSEVNISQNDYIIYDNKYKNFSISFWVRIPNYDNKIVNVNNEYTIINCMRDNNSGWKVSLNHNEIIWTFEDNRGINQKLAFNYGNANGISDYINKWIFVTITNDRLGDSKLYINGNLIDQKSILNLGNIHVSDNILFKIVNCSYTRYIGIRYFNIFDKELDETEIQTLYSNEPNTNILKDFWGNYLLYDKEYYLLNVLKPNNFIDRRKDSTLSINNIRSTILLANRLYSGIKVKIQRVNNSSTNDNLVRKNDQVYINFVASKTHLFPLYADTATTNKEKTIKISSSGNRFNQVVVMNSVGNCTMNFKNNNGNNIGLLGFKADTVVASTWYYTHMRDHTNSNGCFWNFISEEHGWQEK
  
Inhibitor
Name:
BDBM50189883
Synonyms:
CHEMBL1999371
Type:
Small organic molecule
Emp. Form.:
C21H14O3
Mol. Mass.:
314.3341
SMILES:
OC(=O)c1ccccc1C(=O)c1ccc-2c(Cc3ccccc-23)c1
Structure:
Search PDB for entries with ligand similarity: