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5 similar compounds to monomer 23295

Compile data set for download or QSAR
Wt: 232.0
BDBM23273
Wt: 232.0
BDBM23274
Wt: 211.6
BDBM23289
Wt: 273.7
BDBM50293365
Wt: 197.6
BDBM50383528

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 23273,23274,23289,50293365,50383528   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Botulinum neurotoxin type A


(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)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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)


Article DOI: 10.1021/jm901852f
BindingDB Entry DOI: 10.7270/Q2HQ40V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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 truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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



The Scripps Research Institute

Curated by ChEMBL


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...


ACS Med Chem Lett 4: 283-287 (2013)


Article DOI: 10.1021/ml300428s
BindingDB Entry DOI: 10.7270/Q20K29WM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50293365
PNG
(CHEMBL557066 | N-Hydroxy-E-3-(4'-chlorobiphenyl-4-...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClNO2/c16-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(18)17-19/h1-10,19H,(H,17,18)/b10-3+
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n/an/a 1.86E+3n/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Inhibition of HDAC2 in human HeLa cells


Eur J Med Chem 44: 1900-12 (2009)


Article DOI: 10.1016/j.ejmech.2008.11.005
BindingDB Entry DOI: 10.7270/Q2M045G2
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(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)


Article DOI: 10.1016/j.bmcl.2009.10.129
BindingDB Entry DOI: 10.7270/Q2H41RJ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23289
PNG
((2E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-e...)
Show SMILES Cc1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C10H10ClNO2/c1-7-6-9(11)4-2-8(7)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+
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n/an/a 800n/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)


Article DOI: 10.1016/j.bmcl.2009.10.129
BindingDB Entry DOI: 10.7270/Q2H41RJ9
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(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)


Article DOI: 10.1016/j.bmcl.2009.10.129
BindingDB Entry DOI: 10.7270/Q2H41RJ9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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)


Article DOI: 10.1016/j.bmcl.2009.01.111
BindingDB Entry DOI: 10.7270/Q2988720
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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)


Article DOI: 10.1021/jm401053m
BindingDB Entry DOI: 10.7270/Q2N29ZC4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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)


Article DOI: 10.1021/jm901852f
BindingDB Entry DOI: 10.7270/Q2HQ40V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(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)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(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)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(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)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23273
PNG
((2E)-3-(3,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(5-8(7)11)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 7.50E+4n/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)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383528
PNG
(CHEMBL2032251)
Show SMILES ONC(=O)\C=C\c1ccccc1Cl
Show InChI InChI=1S/C9H8ClNO2/c10-8-4-2-1-3-7(8)5-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-5+
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n/an/a 1.34E+4n/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)


Article DOI: 10.1016/j.bmcl.2012.04.019
BindingDB Entry DOI: 10.7270/Q21C1XWX
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(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)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23289
PNG
((2E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-e...)
Show SMILES Cc1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C10H10ClNO2/c1-7-6-9(11)4-2-8(7)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+
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n/an/a 800n/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)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair