Reaction Details Report a problem with these data
Target
Lethal factor/Protective antigen
Ligand
BDBM50010576
Substrate
n/a
Meas. Tech.
ChEMBL_1353638 (CHEMBL3271072)
IC50
1400±n/a nM
Citation
 Jung, ME; Chamberlain, BT; Ho, CL; Gillespie, EJ; Bradley, KA Structure-Activity Relationship of Semicarbazone EGA Furnishes Photoaffinity Inhibitors of Anthrax Toxin Cellular Entry. ACS Med Chem Lett 5:363-7 (2014) [PubMed]  Article 
Target
Name:
Lethal factor/Protective antigen
Synonyms:
Antrax lethal toxin
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1353638
Components:
This complex has 2 components.
Component 1
Name:
Protective antigen
Synonyms:
PAG_BACAN | pag | pagA
Type:
PROTEIN
Mol. Mass.:
85806.95
Organism:
Bacillus anthracis
Description:
ChEMBL_872965
Residue:
764
Sequence:
MKKRKVLIPLMALSTILVSSTGNLEVIQAEVKQENRLLNESESSSQGLLGYYFSDLNFQAPMVVTSSTTGDLSIPSSELENIPSENQYFQSAIWSGFIKVKKSDEYTFATSADNHVTMWVDDQEVINKASNSNKIRLEKGRLYQIKIQYQRENPTEKGLDFKLYWTDSQNKKEVISSDNLQLPELKQKSSNSRKKRSTSAGPTVPDRDNDGIPDSLEVEGYTVDVKNKRTFLSPWISNIHEKKGLTKYKSSPEKWSTASDPYSDFEKVTGRIDKNVSPEARHPLVAAYPIVHVDMENIILSKNEDQSTQNTDSQTRTISKNTSTSRTHTSEVHGNAEVHASFFDIGGSVSAGFSNSNSSTVAIDHSLSLAGERTWAETMGLNTADTARLNANIRYVNTGTAPIYNVLPTTSLVLGKNQTLATIKAKENQLSQILAPNNYYPSKNLAPIALNAQDDFSSTPITMNYNQFLELEKTKQLRLDTDQVYGNIATYNFENGRVRVDTGSNWSEVLPQIQETTARIIFNGKDLNLVERRIAAVNPSDPLETTKPDMTLKEALKIAFGFNEPNGNLQYQGKDITEFDFNFDQQTSQNIKNQLAELNATNIYTVLDKIKLNAKMNILIRDKRFHYDRNNIAVGADESVVKEAHREVINSSTEGLLLNIDKDIRKILSGYIVEIEDTEGLKEVINDRYDMLNISSLRQDGKTFIDFKKYNDKLPLYISNPNYKVNVYAVTKENTIINPSENGDTSTNGIKKILIFSKKGYEIG
  
Component 2
Name:
Lethal factor
Synonyms:
Anthrax Lethal Factor (LF) | Anthrax lethal factor | Antrax lethal toxin | LEF_BACAN | lef | lethal factor
Type:
PROTEIN
Mol. Mass.:
93758.56
Organism:
Bacillus anthracis
Description:
ChEMBL_1460338
Residue:
809
Sequence:
MNIKKEFIKVISMSCLVTAITLSGPVFIPLVQGAGGHGDVGMHVKEKEKNKDENKRKDEERNKTQEEHLKEIMKHIVKIEVKGEEAVKKEAAEKLLEKVPSDVLEMYKAIGGKIYIVDGDITKHISLEALSEDKKKIKDIYGKDALLHEHYVYAKEGYEPVLVIQSSEDYVENTEKALNVYYEIGKILSRDILSKINQPYQKFLDVLNTIKNASDSDGQDLLFTNQLKEHPTDFSVEFLEQNSNEVQEVFAKAFAYYIEPQHRDVLQLYAPEAFNYMDKFNEQEINLSLEELKDQRMLARYEKWEKIKQHYQHWSDSLSEEGRGLLKKLQIPIEPKKDDIIHSLSQEEKELLKRIQIDSSDFLSTEEKEFLKKLQIDIRDSLSEEEKELLNRIQVDSSNPLSEKEKEFLKKLKLDIQPYDINQRLQDTGGLIDSPSINLDVRKQYKRDIQNIDALLHQSIGSTLYNKIYLYENMNINNLTATLGADLVDSTDNTKINRGIFNEFKKNFKYSISSNYMIVDINERPALDNERLKWRIQLSPDTRAGYLENGKLILQRNIGLEIKDVQIIKQSEKEYIRIDAKVVPKSKIDTKIQEAQLNINQEWNKALGLPKYTKLITFNVHNRYASNIVESAYLILNEWKNNIQSDLIKKVTNYLVDGNGRFVFTDITLPNIAEQYTHQDEIYEQVHSKGLYVPESRSILLHGPSKGVELRNDSEGFIHEFGHAVDDYAGYLLDKNQSDLVTNSKKFIDIFKEEGSNLTSYGRTNEAEFFAEAFRLMHSTDHAERLKVQKNAPKTFQFINDQIKFIINS
  
Inhibitor
Name:
BDBM50010576
Synonyms:
CHEMBL3264401
Type:
Small organic molecule
Emp. Form.:
C16H16BrN3O
Mol. Mass.:
346.222
SMILES:
Cc1cccc(C)c1NC(=O)N\N=C\c1ccc(Br)cc1
Structure:
Search PDB for entries with ligand similarity: