Reaction Details Report a problem with these data
Target
Lethal factor
Ligand
BDBM8522
Substrate
MAPKKide
Meas. Tech.
Fluorescence Resonance Energy Transfer Assay (FRET)
pH
7.4±n/a
Temperature
295.15±n/a K
Ki
153700±4500 nM
Citation
 Jiao, GS; Cregar, L; Goldman, ME; Millis, SZ; Tang, C Guanidinylated 2,5-dideoxystreptamine derivatives as anthrax lethal factor inhibitors. Bioorg Med Chem Lett 16:1527-31 (2006) [PubMed]  Article 
Target
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:
BDBM8522
Synonyms:
3-{[(1S,2S,4R,5S)-2-(2-amino-1H-1,3-benzodiazol-6-yl)-5-(carbamimidamidomethyl)-4-hydroxycyclohexyl]methyl}guanidine | Guanidinylated 2,5-dideoxystreptamine deriv. 8h
Type:
Small organic molecule
Emp. Form.:
C17H27N9O
Mol. Mass.:
373.456
SMILES:
NC(N)=NC[C@@H]1C[C@H](CN=C(N)N)[C@H](C[C@H]1O)c1ccc2nc(N)[nH]c2c1 |r,wU:5.4,7.7,wD:15.16,13.17,(2.19,7.78,;2.19,6.24,;3.53,5.47,;.86,5.47,;.86,3.93,;-.47,3.16,;-1.81,3.93,;-3.14,3.16,;-4.48,3.93,;-4.48,5.47,;-5.81,6.24,;-5.81,7.78,;-7.14,5.47,;-3.14,1.62,;-1.81,.85,;-.47,1.62,;.86,.85,;-4.48,.85,;-4.45,-.69,;-5.78,-1.48,;-7.12,-.73,;-8.58,-1.22,;-9.5,.01,;-11.04,-.01,;-8.61,1.27,;-7.14,.81,;-5.82,1.6,)|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
MAPKKide
Synonyms:
n/a
Type:
Peptide
Mol. Mass.:
358.43
Organism:
n/a
Description:
MAPPKKide is a quenched fluoresent substrate peptide based on fluorescence resonance energy transfer (FRET). The o-aminobenzoic acid is on N terminus and 2, 4-dinitrophenol on C terminus (List Biological Laboratories, Inc, Campbell, CA).
Residue:
3
Sequence:
NA