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Compile Data Set for Download or QSAR

Found 82 hits of ec50 data for polymerid = 49001189   
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 F, BoNT/F


(Clostridium botulinum Bf)
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 500n/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 F, BoNT/F


(Clostridium botulinum Bf)
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 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 F, BoNT/F


(Clostridium botulinum Bf)
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 1.80E+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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM3645
PNG
(cid_3095057)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
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n/an/an/an/a 3.90E+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 F, BoNT/F


(Clostridium botulinum Bf)
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 4.60E+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 F, BoNT/F


(Clostridium botulinum Bf)
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 5.30E+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 F, BoNT/F


(Clostridium botulinum Bf)
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 7.40E+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 F, BoNT/F


(Clostridium botulinum Bf)
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 9.10E+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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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 9.60E+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 F, BoNT/F


(Clostridium botulinum Bf)
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>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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM50282
PNG
(MLS000418506 | N-(2-phenazinyl)benzamide | N-phena...)
Show SMILES O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccccc1
Show InChI InChI=1S/C19H13N3O/c23-19(13-6-2-1-3-7-13)20-14-10-11-17-18(12-14)22-16-9-5-4-8-15(16)21-17/h1-12H,(H,20,23)
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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 F, BoNT/F


(Clostridium botulinum Bf)
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>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 F, BoNT/F


(Clostridium botulinum Bf)
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>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 F, BoNT/F


(Clostridium botulinum Bf)
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>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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM72686
PNG
(3-(1H-benzimidazol-2-ylamino)-1-isoindolone | 3-(1...)
Show SMILES O=C1N=C(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1S/C15H10N4O/c20-14-10-6-2-1-5-9(10)13(18-14)19-15-16-11-7-3-4-8-12(11)17-15/h1-8H,(H2,16,17,18,19,20)
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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM1795
PNG
(cid_4092145)
Show SMILES CCS(=O)(=O)N1N=C(CC1c1ccccc1)c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(14-8-5-4-6-9-14)13-17(19-21)15-10-7-11-16(12-15)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3
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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM51248
PNG
(6-(3-Nitro-phenyl)-2,3-diphenyl-imidazo[1,2-b][1,2...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C23H15N5O2/c29-28(30)19-13-7-12-18(14-19)20-15-27-23(24-20)25-21(16-8-3-1-4-9-16)22(26-27)17-10-5-2-6-11-17/h1-15H
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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 F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM53136
PNG
((9-amino-7-ethoxy-acridin-3-yl)-p-anisyl-amine | 7...)
Show SMILES CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1
Show InChI InChI=1S/C23H23N3O2/c1-3-28-18-9-11-21-20(13-18)23(24)19-10-6-16(12-22(19)26-21)25-14-15-4-7-17(27-2)8-5-15/h4-13,25H,3,14H2,1-2H3,(H2,24,26)
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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM1735
PNG
(cid_6166749)
Show SMILES Cn1c2ccccc2nc(\C=C\c2ccccc2)c1=O
Show InChI InChI=1S/C17H14N2O/c1-19-16-10-6-5-9-14(16)18-15(17(19)20)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM50876
PNG
((3Z)-3-phenacylidene-1-phenyl-4H-quinoxalin-2-one ...)
Show SMILES O=C(Cc1nc2ccccc2n(-c2ccccc2)c1=O)c1ccccc1
Show InChI InChI=1S/C22H16N2O2/c25-21(16-9-3-1-4-10-16)15-19-22(26)24(17-11-5-2-6-12-17)20-14-8-7-13-18(20)23-19/h1-14H,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 F, BoNT/F


(Clostridium botulinum Bf)
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


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 F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
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


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 F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM50999
PNG
(3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl...)
Show SMILES CS(=O)(=O)N1N=C(CC1c1ccc2OCOc2c1)c1ccccc1
Show InChI InChI=1S/C17H16N2O4S/c1-24(20,21)19-15(10-14(18-19)12-5-3-2-4-6-12)13-7-8-16-17(9-13)23-11-22-16/h2-9,15H,10-11H2,1H3
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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
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM88710
PNG
(MLS003314990 | SMR001994656 | cid_51360688)
Show SMILES Cn1ccc2c(cc3C4CCC(C4)c3c12)-c1ccc(F)nc1
Show InChI InChI=1S/C19H17FN2/c1-22-7-6-14-15(13-4-5-17(20)21-10-13)9-16-11-2-3-12(8-11)18(16)19(14)22/h4-7,9-12H,2-3,8H2,1H3
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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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM88707
PNG
(2-hydroxybenzoic acid [2-(2-methyl-1H-indol-3-yl)-...)
Show SMILES Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1O
Show InChI InChI=1S/C18H15NO4/c1-11-17(12-6-2-4-8-14(12)19-11)16(21)10-23-18(22)13-7-3-5-9-15(13)20/h2-9,19-20H,10H2,1H3
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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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM50282
PNG
(MLS000418506 | N-(2-phenazinyl)benzamide | N-phena...)
Show SMILES O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccccc1
Show InChI InChI=1S/C19H13N3O/c23-19(13-6-2-1-3-7-13)20-14-10-11-17-18(12-14)22-16-9-5-4-8-15(16)21-17/h1-12H,(H,20,23)
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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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM91548
PNG
(3-(1,3-benzodioxol-5-yl)-2,5-diphenyl-3,4-dihydrop...)
Show SMILES C1Oc2ccc(cc2O1)C1CC(=NN1c1ccccc1)c1ccccc1
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM91549
PNG
(3-(3-chlorophenyl)-2,5-diphenyl-3,4-dihydropyrazol...)
Show SMILES Clc1cccc(c1)C1CC(=NN1c1ccccc1)c1ccccc1
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM54618
PNG
(3-(3-nitrophenyl)-2,5-diphenyl-3,4-dihydropyrazole...)
Show SMILES [O-][N+](=O)c1cccc(c1)C1C[C-](N=[N+]1c1ccccc1)c1ccccc1
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
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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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 F, BoNT/F


(Clostridium botulinum Bf)
BDBM54599
PNG
(1-(4-chlorophenyl)-3,5-diphenyl-2-pyrazoline | 2-(...)
Show SMILES Clc1ccc(cc1)N1N=C(CC1c1ccccc1)c1ccccc1
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...


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More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM91550
PNG
(1,3-diphenyl-5-(p-tolyl)-2-pyrazoline | 3-(4-methy...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM91551
PNG
(3-(4-chlorophenyl)-2,5-diphenyl-3,4-dihydropyrazol...)
Show SMILES Clc1ccc(cc1)C1CC(=NN1c1ccccc1)c1ccccc1
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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM54616
PNG
(1-(2-methoxyphenyl)-3,5-diphenyl-2-pyrazoline | 2-...)
Show SMILES COc1ccccc1N1N=C(CC1c1ccccc1)c1ccccc1
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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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...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type F, BoNT/F


(Clostridium botulinum Bf)
BDBM54597
PNG
(1-(m-tolyl)-3,5-diphenyl-2-pyrazoline | 2-(3-methy...)
Show SMILES Cc1cccc(c1)N1N=C(CC1c1ccccc1)c1ccccc1
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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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...


Citation and Details
More data for this
Ligand-Target Pair
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