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Literature summary extracted from

  • Kumar, G.; Agarwal, R.; Swaminathan, S.
    Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E Structure-activity relationship and a pharmacophore model (2016), Bioorg. Med. Chem., 24, 3978-3985 .
    View publication on PubMed

Inhibitors

EC Number Inhibitors Comment Organism Structure
3.4.24.69 (2E)-4-[(7-nitro-9H-fluoren-2-yl)amino]-4-oxobut-2-enoic acid 19.5% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2'-((9H-fluoren-2-ylamino)carbonyl)-4,4'-bis(hydroxy(oxido)amino)[1,1'-biphenyl]-2-carboxylic acid 82% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2'-[(7-fluoro-9H-fluoren-2-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid 47.6% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2'-[(7-methoxy-9H-fluoren-2-yl)carbamoyl]biphenyl-2-carboxylic acid 20.9% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2'-[(9-hydroxy-9H-fluoren-2-yl)carbamoyl]biphenyl-2-carboxylic acid 20% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2'-[(9-oxo-9H-fluoren-2-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid 20.2% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2'-[(9H-fluoren-2-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid 37.2% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2(9H-fluorene-2-carbonyl)benzoic acid 80.1% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2,2'-(1,4-dioxobutane-1,4-diyl)dibenzoic acid 21.2% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-(1,2-dihydroacenaphthylene-5-carbonyl)benzoic acid 11.5% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-(2,3-dihydro-1H-indene-5-carbonyl)benzoic acid 16.3% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-(2,4-dihydroxybenzoyl)benzoic acid 14.7% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-(2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)benzoic acid 35% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-(3,5-dichloro-2-hydroxybenzoyl)benzoic acid 19.2% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-(3-methyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)benzoic acid 24.8% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-(4-carboxybenzoyl)benzoic acid 13.7% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-([1,1'-biphenyl]-4-carbonyl)benzoic acid 37.8% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-benzoylbenzoic acid 15.9% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-[(3-bromo-9-oxo-9H-fluoren-2-yl)carbamoyl]cyclohexane-1-carboxylic acid 19.3% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-[(4-bromo-9-oxo-9H-fluoren-2-yl)carbamoyl]benzoic acid 26.2% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-[(9-oxo-9H-fluoren-2-yl)carbamoyl]benzoic acid 14.8% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-[(9-oxo-9H-fluoren-2-yl)carbamoyl]cyclohexane-1-carboxylic acid 18.3% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-[(9H-fluoren-2-yl)carbamoyl]cyclohexane-1-carboxylic acid 12% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 2-[4-(methylamino)-3-nitrobenzoyl]benzoic acid 14.1% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 3,9-dichloro-6-(5,7-dichloro-9H-fluoren-2-yl)-5H-dibenzo[c,e]azepine-5,7(6H)-dione 68.9% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 3,9-dichloro-6-(9H-fluoren-2-yl)-5H-dibenzo[c,e]azepine-5,7(6H)-dione 48% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 3-fluoro-2-(naphthalene-2-carbonyl)benzoic acid 43.9% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 3-hydroxy-N-phenylanthracene-2-carboxamide 70.1% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 4,4'-dichloro-2'-((9H -fluoren-2-ylamino)carbonyl)[1,1'-biphenyl]-2-carboxylic acid 88.3% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 4,4'-dichloro-2'-[(5,7-dichloro-9H-fluoren-2-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid 79.11% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 6-(9H-fluoren-2-yl)-3,9-dinitro-5H-dibenzo[c,e]azepine-5,7(6H)-dione 24.7% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 9H-fluorene 17.3% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 N-(2,6-dimethylphenyl)-2-(pyridine-4-carbonyl)hydrazine-1-carbothioamide 28% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 N-(2-chlorophenyl)-2-(pyridine-4-carbonyl)hydrazine-1-carbothioamide 19% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 N-(3-amino-9H-fluoren-2-yl)acetamide 13.7% inhibition at 0.02 mM Clostridium botulinum
3.4.24.69 N-(9-oxo-9H-fluoren-2-yl)benzamide 12.7% inhibition at 0.02 mM Clostridium botulinum

Natural Substrates/ Products (Substrates)

EC Number Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
3.4.24.69 SNAP-25 + H2O Clostridium botulinum
-
 ?
-
 ?

Organism

EC Number Organism UniProt Comment Textmining
3.4.24.69 Clostridium botulinum
-
-
-

Substrates and Products (Substrate)

EC Number Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
3.4.24.69 additional information no activity with Arg-Ile-Met-Glu Clostridium botulinum ?
-
 ?
3.4.24.69 SNAP-25 + H2O
-
 Clostridium botulinum ?
-
 ?

Synonyms

EC Number Synonyms Comment Organism
3.4.24.69 BoNT
-
 Clostridium botulinum
3.4.24.69 botulinum neurotoxin serotype E
-
 Clostridium botulinum

Ki Value [mM]

EC Number Ki Value [mM] Ki Value maximum [mM] Inhibitor Comment Organism Structure
3.4.24.69 0.00129
-
 2(9H-fluorene-2-carbonyl)benzoic acid at pH 7.4 and 37°C Clostridium botulinum

IC50 Value

EC Number IC50 Value IC50 Value Maximum Comment Organism Inhibitor Structure
3.4.24.69 0.0024
-
 at pH 7.4 and 37°C Clostridium botulinum 3-hydroxy-N-phenylanthracene-2-carboxamide
3.4.24.69 0.0027
-
 at pH 7.4 and 37°C Clostridium botulinum 2'-((9H-fluoren-2-ylamino)carbonyl)-4,4'-bis(hydroxy(oxido)amino)[1,1'-biphenyl]-2-carboxylic acid
3.4.24.69 0.003
-
 at pH 7.4 and 37°C Clostridium botulinum 4,4'-dichloro-2'-[(5,7-dichloro-9H-fluoren-2-yl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid
3.4.24.69 0.0032
-
 at pH 7.4 and 37°C Clostridium botulinum 4,4'-dichloro-2'-((9H -fluoren-2-ylamino)carbonyl)[1,1'-biphenyl]-2-carboxylic acid
3.4.24.69 0.0098
-
 at pH 7.4 and 37°C Clostridium botulinum 3,9-dichloro-6-(5,7-dichloro-9H-fluoren-2-yl)-5H-dibenzo[c,e]azepine-5,7(6H)-dione