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PDB code 2IMA

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 15 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain


J Med Chem 53: 2264-76 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


Bioorg Med Chem 21: 1344-8 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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460n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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5.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A

  (404/424 = 95%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 410n/an/an/an/a7.422.5



The Scripps Research Institute



Assay Description
Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat...


Org Lett 8: 1729-32 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 410n/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain


J Med Chem 53: 2264-76 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 410n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A


J Med Chem 56: 7997-8007 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 670n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


J Med Chem 57: 4134-53 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 670n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Bioorg Med Chem Lett 22: 3754-7 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A

  (404/424 = 95%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 900n/an/an/an/a7.423



The Scripps Research Institute



Assay Description
Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat...


Bioorg Med Chem Lett 17: 6463-6 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 900n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A


Bioorg Med Chem Lett 20: 206-8 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A

  (404/424 = 95%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 2.40E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a>2.90E+4n/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay


Bioorg Med Chem Lett 19: 5811-3 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A

  (423/424 > 99%)
(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 9.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A expressed in rat spinal cord neuron assessed as decrease in SNAP25 cleavage up to 600 uM


Bioorg Med Chem Lett 20: 206-8 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output