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Compile Data Set for Download or QSAR

Found 158 hits of ec50 data for polymerid = 50003896,50003850,50003896   
Target
(Institution)
LigandTarget
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...)
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)

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 300n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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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NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
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


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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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NMMLSC

Curated by PubChem BioAssay




PubChem Bioassay (2013)

More data for this
Ligand-Target Pair
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)

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 1.00E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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 1.00E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM47193
PNG
(MLS000529710 | N-[2-(2-methyl-1-indolyl)ethyl]-4-(...)
Show SMILES Cc1cc2ccccc2n1CCNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C23H27N3O3S/c1-18-17-20-7-3-4-8-22(20)26(18)16-13-24-23(27)19-9-11-21(12-10-19)30(28,29)25-14-5-2-6-15-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,24,27)
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n/an/an/an/a 1.00E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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)

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 1.40E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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 1.50E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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 1.50E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88708
PNG
((3Z,5Z)-3,5-bis[4-(dimethylamino)benzylidene]-1,1-...)
Show SMILES CN(C)c1ccc(\C=C2\C[N+](C)(C)C\C(=C\c3ccc(cc3)N(C)C)C2=O)cc1
Show InChI InChI=1S/C25H32N3O/c1-26(2)23-11-7-19(8-12-23)15-21-17-28(5,6)18-22(25(21)29)16-20-9-13-24(14-10-20)27(3)4/h7-16H,17-18H2,1-6H3/q+1/b21-15-,22-16-
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n/an/an/an/a 1.60E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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 1.70E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
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)

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)

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 2.60E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
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)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91569
PNG
(6-(4-methoxyphenyl)-2,3-diphenyl-imidazo[1,2-b][1,...)
Show SMILES COc1ccc(cc1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C24H18N4O/c1-29-20-14-12-17(13-15-20)21-16-28-24(25-21)26-22(18-8-4-2-5-9-18)23(27-28)19-10-6-3-7-11-19/h2-16H,1H3
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n/an/an/an/a 4.00E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88692
PNG
(3-(2-chlorophenyl)-N-[(1,2-dimethyl-5-indolyl)meth...)
Show SMILES Cc1cc2cc(CNC(=O)c3c(C)onc3-c3ccccc3Cl)ccc2n1C
Show InChI InChI=1S/C22H20ClN3O2/c1-13-10-16-11-15(8-9-19(16)26(13)3)12-24-22(27)20-14(2)28-25-21(20)17-6-4-5-7-18(17)23/h4-11H,12H2,1-3H3,(H,24,27)
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n/an/an/an/a 4.20E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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 4.80E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88693
PNG
(MLS000101690 | N-[2-(2-methyl-1-indolyl)ethyl]-2-p...)
Show SMILES Cc1cc2ccccc2n1CCNC(=O)COc1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-15-13-16-7-5-6-10-18(16)21(15)12-11-20-19(22)14-23-17-8-3-2-4-9-17/h2-10,13H,11-12,14H2,1H3,(H,20,22)
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n/an/an/an/a 4.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM80824
PNG
(1,3-benzoxazol-2-yl-[1-(3-isoquinolyl)ethylideneam...)
Show SMILES CC(N=Nc1nc2ccccc2o1)c1cc2ccccc2cn1
Show InChI InChI=1S/C18H14N4O/c1-12(16-10-13-6-2-3-7-14(13)11-19-16)21-22-18-20-15-8-4-5-9-17(15)23-18/h2-12H,1H3
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n/an/an/an/a 5.10E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
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 5.80E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
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 5.80E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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 6.10E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1712
PNG
(cid_9549736)
Show SMILES CSc1nnc2n(nc(C)c2n1)-c1cccc(C)c1
Show InChI InChI=1S/C13H13N5S/c1-8-5-4-6-10(7-8)18-12-11(9(2)17-18)14-13(19-3)16-15-12/h4-7H,1-3H3
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n/an/an/an/a 6.40E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
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n/an/an/an/a 6.40E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM44497
PNG
(6-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-diphe...)
Show SMILES CCSc1nnc(o1)-c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N
Show InChI InChI=1S/C22H17N5OS2/c1-2-29-22-27-25-20(28-22)19-17(23)16-15(13-9-5-3-6-10-13)18(24-26-21(16)30-19)14-11-7-4-8-12-14/h3-12H,2,23H2,1H3
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n/an/an/an/a 6.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
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)

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 7.50E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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 7.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88709
PNG
(2-phenyl-1-(2-pyridinyl)ethanone | 2-phenyl-1-(2-p...)
Show SMILES O=C(Cc1ccccc1)c1ccccn1
Show InChI InChI=1S/C13H11NO/c15-13(12-8-4-5-9-14-12)10-11-6-2-1-3-7-11/h1-9H,10H2
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n/an/an/an/a 8.60E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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)

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 1.23E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM3588
PNG
(cid_2817441)
Show SMILES Clc1c2oc3ccccc3nc2c2ccccc2c1=O
Show InChI InChI=1S/C16H8ClNO2/c17-13-15(19)10-6-2-1-5-9(10)14-16(13)20-12-8-4-3-7-11(12)18-14/h1-8H
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n/an/an/an/a 1.24E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
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 1.55E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
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n/an/an/an/a 1.78E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1718
PNG
(cid_1829912)
Show SMILES COc1ccc(OC)c(c1)-c1nc2cc3ccccc3cc2nc1-c1ccccc1
Show InChI InChI=1S/C26H20N2O2/c1-29-20-12-13-24(30-2)21(16-20)26-25(17-8-4-3-5-9-17)27-22-14-18-10-6-7-11-19(18)15-23(22)28-26/h3-16H,1-2H3
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n/an/an/an/a 1.79E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91540
PNG
(2-(3,5-diphenyl-2-pyrazolin-1-yl)-4-methyl-thiazol...)
Show SMILES Cc1csc(n1)N1N=C(CC1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C19H17N3S/c1-14-13-23-19(20-14)22-18(16-10-6-3-7-11-16)12-17(21-22)15-8-4-2-5-9-15/h2-11,13,18H,12H2,1H3
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n/an/an/an/a>2.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91541
PNG
(3-(3-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazo...)
Show SMILES COc1cccc(c1)C1CC(=NN1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H20N2O/c1-25-20-14-8-11-18(15-20)22-16-21(17-9-4-2-5-10-17)23-24(22)19-12-6-3-7-13-19/h2-15,22H,16H2,1H3
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n/an/an/an/a>2.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91542
PNG
(3-(4-chlorophenyl)-1,5-diphenyl-2-pyrazoline | 5-(...)
Show SMILES Clc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17ClN2/c22-18-13-11-16(12-14-18)20-15-21(17-7-3-1-4-8-17)24(23-20)19-9-5-2-6-10-19/h1-14,21H,15H2
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM67478
PNG
(2,4,5-triphenyl-1,3-oxazole | 2,4,5-triphenyloxazo...)
Show SMILES c1ccc(cc1)-c1nc(c(o1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H15NO/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18/h1-15H
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91543
PNG
(1,3,5-triphenyl-2-pyrazoline | 2,3,5-triphenyl-3,4...)
Show SMILES C1C(N(N=C1c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H18N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-15,21H,16H2
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91544
PNG
(1,3-diphenyl-5-(3,4,5-trimethoxyphenyl)-2-pyrazoli...)
Show SMILES COc1cc(cc(OC)c1OC)C1CC(=NN1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H24N2O3/c1-27-22-14-18(15-23(28-2)24(22)29-3)21-16-20(17-10-6-4-7-11-17)25-26(21)19-12-8-5-9-13-19/h4-15,21H,16H2,1-3H3
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91545
PNG
(3-(3,4-dimethoxyphenyl)-2,5-diphenyl-3,4-dihydropy...)
Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H22N2O2/c1-26-22-14-13-18(15-23(22)27-2)21-16-20(17-9-5-3-6-10-17)24-25(21)19-11-7-4-8-12-19/h3-15,21H,16H2,1-2H3
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM54607
PNG
(4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimet...)
Show SMILES CN(C)c1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H23N3/c1-25(2)20-15-13-19(14-16-20)23-17-22(18-9-5-3-6-10-18)24-26(23)21-11-7-4-8-12-21/h3-16,23H,17H2,1-2H3
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM91546
PNG
(3-(2-furanyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dih...)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1
Show InChI InChI=1S/C20H18N2O2/c1-23-17-11-9-15(10-12-17)18-14-19(20-8-5-13-24-20)22(21-18)16-6-3-2-4-7-16/h2-13,19H,14H2,1H3
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
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