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PubChem AID 652102

Compile data set for download or QSAR
Found 10 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 (strain Hall / ATCC 3502 / N...)
BDBM44521
PNG
(2,3,6-triphenylimidazo[1,2-b][1,2,4]triazine | MLS...)
Show SMILES c1c(nc2nc(-c3ccccc3)c(nn12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H16N4/c1-4-10-17(11-5-1)20-16-27-23(24-20)25-21(18-12-6-2-7-13-18)22(26-27)19-14-8-3-9-15-19/h1-16H
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n/an/an/an/a 600n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91547
PNG
(N-(2,3-dithiophen-2-yl-6-quinoxalinyl)-1-piperidin...)
Show SMILES O=C(Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1)N1CCCCC1
Show InChI InChI=1S/C22H20N4OS2/c27-22(26-10-2-1-3-11-26)23-15-8-9-16-17(14-15)25-21(19-7-5-13-29-19)20(24-16)18-6-4-12-28-18/h4-9,12-14H,1-3,10-11H2,(H,23,27)
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n/an/an/an/a 6.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1715
PNG
(cid_1299052)
Show SMILES O=C(NC1CC1)Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C20H16N4OS2/c25-20(21-12-5-6-12)22-13-7-8-14-15(11-13)24-19(17-4-2-10-27-17)18(23-14)16-3-1-9-26-16/h1-4,7-12H,5-6H2,(H2,21,22,25)
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n/an/an/an/a 600n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM72525
PNG
(1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-...)
Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1nc(C)c(s1)C(C)=O)c1cccs1
Show InChI InChI=1S/C21H21N3O3S2/c1-12-20(13(2)25)29-21(22-12)24-16(11-15(23-24)19-6-5-9-28-19)14-7-8-17(26-3)18(10-14)27-4/h5-10,16H,11H2,1-4H3
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n/an/an/an/a 1.04E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM38452
PNG
(MLS000050299 | N-(2,3-di-2-thienyl-6-quinoxalinyl)...)
Show SMILES O=C(Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1)N1CCOCC1
Show InChI InChI=1S/C21H18N4O2S2/c26-21(25-7-9-27-10-8-25)22-14-5-6-15-16(13-14)24-20(18-4-2-12-29-18)19(23-15)17-3-1-11-28-17/h1-6,11-13H,7-10H2,(H,22,26)
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n/an/an/an/a 400n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM54587
PNG
(1-(4-nitrophenyl)-3,5-diphenyl-2-pyrazoline | 2-(4...)
Show SMILES [O-][N+](=O)c1ccc(cc1)[N+]1=N[C-](CC1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17N3O2/c25-24(26)19-13-11-18(12-14-19)23-21(17-9-5-2-6-10-17)15-20(22-23)16-7-3-1-4-8-16/h1-14,21H,15H2
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n/an/an/an/a 1.10E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM61118
PNG
(1-(2-Methoxy-phenyl)-3-(4-nitro-phenyl)-5-phenyl-4...)
Show SMILES COc1ccccc1[N+]1=N[C-](CC1c1ccccc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H19N3O3/c1-28-22-10-6-5-9-20(22)24-21(17-7-3-2-4-8-17)15-19(23-24)16-11-13-18(14-12-16)25(26)27/h2-14,21H,15H2,1H3
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n/an/an/an/a 200n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91564
PNG
(6-(4-chlorophenyl)-2,3-diphenyl-imidazo[1,2-b][1,2...)
Show SMILES Clc1ccc(cc1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C23H15ClN4/c24-19-13-11-16(12-14-19)20-15-28-23(25-20)26-21(17-7-3-1-4-8-17)22(27-28)18-9-5-2-6-10-18/h1-15H
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n/an/an/an/a 2.40E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM51235
PNG
(2,3-Diphenyl-6-p-tolyl-imidazo[1,2-b][1,2,4]triazi...)
Show SMILES Cc1ccc(cc1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C24H18N4/c1-17-12-14-18(15-13-17)21-16-28-24(25-21)26-22(19-8-4-2-5-9-19)23(27-28)20-10-6-3-7-11-20/h2-16H,1H3
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n/an/an/an/a 2.50E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM31372
PNG
(3-(2-furanyl)-5-(4-nitrophenyl)-2-phenyl-3,4-dihyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H15N3O3/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-12,18H,13H2
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n/an/an/an/a 3.10E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q28W3BXF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%