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PubChem AID 624243

Compile data set for download or QSAR
Found 56 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...)		BDBM91542
PNG
(3-(4-chlorophenyl)-1,5-diphenyl-2-pyrazoline | 5-(...)
Show SMILES Clc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:8|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |c:15|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |t:10|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |t:9|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91551
PNG
(3-(4-chlorophenyl)-2,5-diphenyl-3,4-dihydropyrazol...)
Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
Show InChI InChI=1S/C21H17ClN2/c22-18-13-11-17(12-14-18)21-15-20(16-7-3-1-4-8-16)23-24(21)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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91557
PNG
(1,3,5-triphenylpyrazole | VU0458373-2 | cid_626614)
Show SMILES c1c(nn(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C21H16N2/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/h1-16H
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91565
PNG
(N-(phenylmethyl)-2,3-dithiophen-2-yl-6-quinoxaline...)
Show SMILES O=C(NCc1ccccc1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C24H17N3OS2/c28-24(25-15-16-6-2-1-3-7-16)17-10-11-18-19(14-17)27-23(21-9-5-13-30-21)22(26-18)20-8-4-12-29-20/h1-14H,15H2,(H,25,28)
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91568
PNG
(N-cyclopropyl-2,3-bis(2-thienyl)quinoxaline-6-carb...)
Show SMILES O=C(NC1CC1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C20H15N3OS2/c24-20(21-13-6-7-13)12-5-8-14-15(11-12)23-19(17-4-2-10-26-17)18(22-14)16-3-1-9-25-16/h1-5,8-11,13H,6-7H2,(H,21,24)
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91571
PNG
(4-methyl-2-[3-(o-tolyl)-5-phenyl-2-pyrazolin-1-yl]...)
Show SMILES Cc1csc(n1)N1N=C(CC1c1ccccc1)c1ccccc1C |c:8|
Show InChI InChI=1S/C20H19N3S/c1-14-8-6-7-11-17(14)18-12-19(16-9-4-3-5-10-16)23(22-18)20-21-15(2)13-24-20/h3-11,13,19H,12H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM62820
PNG
(2-methyl-N-[2-(2-methyl-1-indolyl)ethyl]propanamid...)
Show SMILES CC(C)C(=O)NCCn1c(C)cc2ccccc12
Show InChI InChI=1S/C15H20N2O/c1-11(2)15(18)16-8-9-17-12(3)10-13-6-4-5-7-14(13)17/h4-7,10-11H,8-9H2,1-3H3,(H,16,18)
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |c:11|
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |c:13|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91549
PNG
(3-(3-chlorophenyl)-2,5-diphenyl-3,4-dihydropyrazol...)
Show SMILES Clc1cccc(c1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
Show InChI InChI=1S/C21H17ClN2/c22-18-11-7-10-17(14-18)21-15-20(16-8-3-1-4-9-16)23-24(21)19-12-5-2-6-13-19/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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91553
PNG
(2-[3-(3,4-dimethoxyphenyl)-5-phenyl-2-pyrazolin-1-...)
Show SMILES COc1ccc(cc1OC)C1=NN(C(C1)c1ccccc1)c1nc(C)cs1 |t:11|
Show InChI InChI=1S/C21H21N3O2S/c1-14-13-27-21(22-14)24-18(15-7-5-4-6-8-15)12-17(23-24)16-9-10-19(25-2)20(11-16)26-3/h4-11,13,18H,12H2,1-3H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM54598
PNG
(1-(3-chlorophenyl)-3,5-diphenyl-2-pyrazoline | 2-(...)
Show SMILES Clc1cccc(c1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
Show InChI InChI=1S/C21H17ClN2/c22-18-12-7-13-19(14-18)24-21(17-10-5-2-6-11-17)15-20(23-24)16-8-3-1-4-9-16/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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91559
PNG
(3-(4-methoxyphenyl)-1,5-diphenyl-2-pyrazoline | 5-...)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:9|
Show InChI InChI=1S/C22H20N2O/c1-25-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)24(23-21)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |c:13|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91550
PNG
(1,3-diphenyl-5-(p-tolyl)-2-pyrazoline | 3-(4-methy...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
Show InChI InChI=1S/C22H20N2/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)23-24(22)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91561
PNG
(2-(4-methylphenyl)-3,5-diphenyl-3,4-dihydropyrazol...)
Show SMILES Cc1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
Show InChI InChI=1S/C22H20N2/c1-17-12-14-20(15-13-17)24-22(19-10-6-3-7-11-19)16-21(23-24)18-8-4-2-5-9-18/h2-15,22H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91567
PNG
(4-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-N,N-dimet...)
Show SMILES CN(C)c1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:10|
Show InChI InChI=1S/C23H23N3/c1-25(2)20-15-13-18(14-16-20)22-17-23(19-9-5-3-6-10-19)26(24-22)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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |c:8|
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |t:9|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91554
PNG
(4-methyl-2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4...)
Show SMILES Cc1csc(n1)N1N=C(CC1c1ccc(C)cc1)c1cccs1 |c:8|
Show InChI InChI=1S/C18H17N3S2/c1-12-5-7-14(8-6-12)16-10-15(17-4-3-9-22-17)20-21(16)18-19-13(2)11-23-18/h3-9,11,16H,10H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91556
PNG
(1,5-diphenyl-3-(p-tolyl)-2-pyrazoline | 5-(4-methy...)
Show SMILES Cc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1ccccc1 |t:8|
Show InChI InChI=1S/C22H20N2/c1-17-12-14-18(15-13-17)21-16-22(19-8-4-2-5-9-19)24(23-21)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91570
PNG
(2-[3-(4-methoxyphenyl)-5-phenyl-2-pyrazolin-1-yl]-...)
Show SMILES COc1ccc(cc1)C1=NN(C(C1)c1ccccc1)c1nc(C)cs1 |t:9|
Show InChI InChI=1S/C20H19N3OS/c1-14-13-25-20(21-14)23-19(16-6-4-3-5-7-16)12-18(22-23)15-8-10-17(24-2)11-9-15/h3-11,13,19H,12H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |c:12|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM54597
PNG
(1-(m-tolyl)-3,5-diphenyl-2-pyrazoline | 2-(3-methy...)
Show SMILES Cc1cccc(c1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
Show InChI InChI=1S/C22H20N2/c1-17-9-8-14-20(15-17)24-22(19-12-6-3-7-13-19)16-21(23-24)18-10-4-2-5-11-18/h2-15,22H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91552
PNG
(2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydrop...)
Show SMILES Cc1csc(n1)N1N=C(CC1c1ccc(F)cc1)c1cccs1 |c:8|
Show InChI InChI=1S/C17H14FN3S2/c1-11-10-23-17(19-11)21-15(12-4-6-13(18)7-5-12)9-14(20-21)16-3-2-8-22-16/h2-8,10,15H,9H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM54591
PNG
(3-(2-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazo...)
Show SMILES COc1ccccc1C1CC(=NN1c1ccccc1)c1ccccc1 |c:11|
Show InChI InChI=1S/C22H20N2O/c1-25-22-15-9-8-14-19(22)21-16-20(17-10-4-2-5-11-17)23-24(21)18-12-6-3-7-13-18/h2-15,21H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91558
PNG
((2,3-dithiophen-2-yl-6-quinoxalinyl)-(4-morpholiny...)
Show SMILES O=C(N1CCOCC1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C21H17N3O2S2/c25-21(24-7-9-26-10-8-24)14-5-6-15-16(13-14)23-20(18-4-2-12-28-18)19(22-15)17-3-1-11-27-17/h1-6,11-13H,7-10H2
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91566
PNG
(N-cyclohexyl-2,3-bis(2-thienyl)quinoxaline-6-carbo...)
Show SMILES O=C(NC1CCCCC1)c1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C23H21N3OS2/c27-23(24-16-6-2-1-3-7-16)15-10-11-17-18(14-15)26-22(20-9-5-13-29-20)21(25-17)19-8-4-12-28-19/h4-5,8-14,16H,1-3,6-7H2,(H,24,27)
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM54618
PNG
(3-(3-nitrophenyl)-2,5-diphenyl-3,4-dihydropyrazole...)
Show SMILES [O-][N+](=O)c1cccc(c1)C1C[C-](N=[N+]1c1ccccc1)c1ccccc1 |c:13|
Show InChI InChI=1S/C21H17N3O2/c25-24(26)19-13-7-10-17(14-19)21-15-20(16-8-3-1-4-9-16)22-23(21)18-11-5-2-6-12-18/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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |t:10|
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91548
PNG
(3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3,4-dihydrop...)
Show SMILES C1Oc2ccc(cc2O1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:13|
Show InChI InChI=1S/C22H18N2O2/c1-3-7-16(8-4-1)19-14-20(24(23-19)18-9-5-2-6-10-18)17-11-12-21-22(13-17)26-15-25-21/h1-13,20H,14-15H2
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91555
PNG
(4-methyl-2-[3-(3-methylphenyl)-5-thiophen-2-yl-3,4...)
Show SMILES Cc1csc(n1)N1N=C(CC1c1cccc(C)c1)c1cccs1 |c:8|
Show InChI InChI=1S/C18H17N3S2/c1-12-5-3-6-14(9-12)16-10-15(17-7-4-8-22-17)20-21(16)18-19-13(2)11-23-18/h3-9,11,16H,10H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91560
PNG
(3-(2-fluorophenyl)-2,5-diphenyl-3,4-dihydropyrazol...)
Show SMILES Fc1ccccc1C1CC(=NN1c1ccccc1)c1ccccc1 |c:10|
Show InChI InChI=1S/C21H17FN2/c22-19-14-8-7-13-18(19)21-15-20(16-9-3-1-4-10-16)23-24(21)17-11-5-2-6-12-17/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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91562
PNG
(3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazo...)
Show SMILES COc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1 |c:11|
Show InChI InChI=1S/C22H20N2O/c1-25-20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)23-24(22)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM47506
PNG
(3-(4-Chloro-phenyl)-5-furan-2-yl-1-phenyl-4,5-dihy...)
Show SMILES Clc1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1 |t:8|
Show InChI InChI=1S/C19H15ClN2O/c20-15-10-8-14(9-11-15)17-13-18(19-7-4-12-23-19)22(21-17)16-5-2-1-3-6-16/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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM88696
PNG
(MLS000529901 | N-[2-(2-methyl-1-indolyl)ethyl]-2-p...)
Show SMILES Cc1cc2ccccc2n1CCNC(=O)Cc1ccccc1
Show InChI InChI=1S/C19H20N2O/c1-15-13-17-9-5-6-10-18(17)21(15)12-11-20-19(22)14-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,20,22)
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM54599
PNG
(1-(4-chlorophenyl)-3,5-diphenyl-2-pyrazoline | 2-(...)
Show SMILES Clc1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1 |c:9|
Show InChI InChI=1S/C21H17ClN2/c22-18-11-13-19(14-12-18)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM54616
PNG
(1-(2-methoxyphenyl)-3,5-diphenyl-2-pyrazoline | 2-...)
Show SMILES COc1ccccc1N1N=C(CC1c1ccccc1)c1ccccc1 |c:10|
Show InChI InChI=1S/C22H20N2O/c1-25-22-15-9-8-14-20(22)24-21(18-12-6-3-7-13-18)16-19(23-24)17-10-4-2-5-11-17/h2-15,21H,16H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91563
PNG
(3-(2-furanyl)-2,5-diphenyl-3,4-dihydropyrazole | 3...)
Show SMILES C1C(N(N=C1c1ccccc1)c1ccccc1)c1ccco1 |c:3|
Show InChI InChI=1S/C19H16N2O/c1-3-8-15(9-4-1)17-14-18(19-12-7-13-22-19)21(20-17)16-10-5-2-6-11-16/h1-13,18H,14H2
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM91572
PNG
(4-methyl-2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydr...)
Show SMILES Cc1csc(n1)N1N=C(CC1c1ccccc1)c1ccc(C)cc1 |c:8|
Show InChI InChI=1S/C20H19N3S/c1-14-8-10-16(11-9-14)18-12-19(17-6-4-3-5-7-17)23(22-18)20-21-15(2)13-24-20/h3-11,13,19H,12H2,1-2H3
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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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
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 |c:3|
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)


BindingDB Entry DOI: 10.7270/Q29Z93G0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%