Reaction Details Report a problem with these data
Target
Botulinum neurotoxin type E
Ligand
BDBM50534916
Substrate
n/a
Meas. Tech.
ChEMBL_1929497 (CHEMBL4432673)
IC50
16000±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:
BDBM50534916
Synonyms:
CHEMBL4441787
Type:
Small organic molecule
Emp. Form.:
C22H27N3O5S
Mol. Mass.:
445.532
SMILES:
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc2oc(=O)n(C)c2c1)C(=O)Nc1cccc(C)c1C |r|
Structure:
Search PDB for entries with ligand similarity: