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PubMed code 16597152

Compile data set for download or QSAR
Found 12 hits of 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


(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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Article
PubMed
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)
BDBM23275
PNG
(3-(2,4-dichlorophenyl)-N-hydroxypropanamide | Cinn...)
Show SMILES ONC(=O)CCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H9Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1,3,5,14H,2,4H2,(H,12,13)
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n/an/a 3.10E+3n/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)
BDBM23267
PNG
((2E)-3-(4-bromophenyl)-N-hydroxyprop-2-enamide | C...)
Show SMILES ONC(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C9H8BrNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
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n/an/a 4.00E+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)
BDBM23268
PNG
((2E)-3-(4-fluorophenyl)-N-hydroxyprop-2-enamide | ...)
Show SMILES ONC(=O)\C=C\c1ccc(F)cc1
Show InChI InChI=1S/C9H8FNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
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PubMed
n/an/a 5.40E+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)
BDBM23266
PNG
((2E)-3-(4-cyanophenyl)-N-hydroxyprop-2-enamide | C...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C#N
Show InChI InChI=1S/C10H8N2O2/c11-7-9-3-1-8(2-4-9)5-6-10(13)12-14/h1-6,14H,(H,12,13)/b6-5+
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n/an/a 6.10E+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)
BDBM23272
PNG
((2E)-N-hydroxy-3-(4-nitrophenyl)prop-2-enamide | C...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C9H8N2O4/c12-9(10-13)6-3-7-1-4-8(5-2-7)11(14)15/h1-6,13H,(H,10,12)/b6-3+
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PubMed
n/an/a 7.20E+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)
BDBM23276
PNG
(3-(2,4-dichlorophenyl)-N-hydroxyprop-2-ynamide | C...)
Show SMILES ONC(=O)C#Cc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H5Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1,3,5,14H,(H,12,13)
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n/an/a 7.30E+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)
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)
BDBM23269
PNG
((2E)-N-hydroxy-3-(4-methoxyphenyl)prop-2-enamide |...)
Show SMILES COc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C10H11NO3/c1-14-9-5-2-8(3-6-9)4-7-10(12)11-13/h2-7,13H,1H3,(H,11,12)/b7-4+
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n/an/a 7.90E+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)
BDBM23271
PNG
((2E)-N-hydroxy-3-(4-methylphenyl)prop-2-enamide | ...)
Show SMILES Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C10H11NO2/c1-8-2-4-9(5-3-8)6-7-10(12)11-13/h2-7,13H,1H3,(H,11,12)/b7-6+
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n/an/a 8.70E+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)
BDBM23270
PNG
((2E)-3-(4-tert-butylphenyl)-N-hydroxyprop-2-enamid...)
Show SMILES CC(C)(C)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C13H17NO2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(15)14-16/h4-9,16H,1-3H3,(H,14,15)/b9-6+
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n/an/a>1.00E+5n/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)
BDBM23277
PNG
((2Z)-3-fluoro-N-hydroxy-3-phenylprop-2-enamide | C...)
Show SMILES ONC(=O)\C=C(/F)c1ccccc1
Show InChI InChI=1S/C9H8FNO2/c10-8(6-9(12)11-13)7-4-2-1-3-5-7/h1-6,13H,(H,11,12)/b8-6-
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n/an/a>1.00E+5n/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
* indicates data uncertainty>20%