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Compile Data Set for Download or QSAR

Found 53 hits Enz. Inhib. hit(s) with all data for entry = 5574   
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...)
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>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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88715
PNG
(6-bromanyl-2-(4-fluorophenyl)-3-[(2-methoxyphenyl)...)
Show SMILES COc1ccccc1Cc1c(nc2cc(C)c(Br)c(C)n12)-c1ccc(F)cc1
Show InChI InChI=1S/C23H20BrFN2O/c1-14-12-21-26-23(16-8-10-18(25)11-9-16)19(27(21)15(2)22(14)24)13-17-6-4-5-7-20(17)28-3/h4-12H,13H2,1-3H3
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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/Q22N50WB
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/Q22N50WB
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88694
PNG
(MLS000101696 | N-[2-(2-methyl-1-indolyl)ethyl]prop...)
Show SMILES CCC(=O)NCCn1c(C)cc2ccccc12
Show InChI InChI=1S/C14H18N2O/c1-3-14(17)15-8-9-16-11(2)10-12-6-4-5-7-13(12)16/h4-7,10H,3,8-9H2,1-2H3,(H,15,17)
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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/Q22N50WB
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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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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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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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88695
PNG
(MLS000529691 | N-[(2-methyl-1H-indol-5-yl)methyl]-...)
Show SMILES Cc1cc2cc(CNC(=O)c3ccc(cc3)S(=O)(=O)N3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C22H25N3O3S/c1-16-13-19-14-17(5-10-21(19)24-16)15-23-22(26)18-6-8-20(9-7-18)29(27,28)25-11-3-2-4-12-25/h5-10,13-14,24H,2-4,11-12,15H2,1H3,(H,23,26)
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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)


BindingDB Entry DOI: 10.7270/Q22N50WB
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/Q22N50WB
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


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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM87745
PNG
(MLS000529701 | N-[(1,2-dimethyl-5-indolyl)methyl]-...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NCc1ccc2n(C)c(C)cc2c1
Show InChI InChI=1S/C20H23N3O3S/c1-14-11-17-12-15(5-10-19(17)23(14)4)13-21-20(24)16-6-8-18(9-7-16)27(25,26)22(2)3/h5-12H,13H2,1-4H3,(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/Q22N50WB
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
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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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/Q22N50WB
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/Q22N50WB
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>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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM87865
PNG
(MLS000724605 | N-[(2-methyl-1H-indol-5-yl)methyl]-...)
Show SMILES Cc1cc2cc(CNC(=O)c3cccc(c3)[N+]([O-])=O)ccc2[nH]1
Show InChI InChI=1S/C17H15N3O3/c1-11-7-14-8-12(5-6-16(14)19-11)10-18-17(21)13-3-2-4-15(9-13)20(22)23/h2-9,19H,10H2,1H3,(H,18,21)
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM76483
PNG
(MLS000335917 | SMR000253671 | [2-(7-ethyl-1H-indol...)
Show SMILES CCc1cccc2c(c[nH]c12)C(=O)COC(=O)c1ccccc1
Show InChI InChI=1S/C19H17NO3/c1-2-13-9-6-10-15-16(11-20-18(13)15)17(21)12-23-19(22)14-7-4-3-5-8-14/h3-11,20H,2,12H2,1H3
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88697
PNG
(4-hydroxybenzoic acid [2-(7-ethyl-1H-indol-3-yl)-2...)
Show SMILES CCc1cccc2c(c[nH]c12)C(=O)COC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C19H17NO4/c1-2-12-4-3-5-15-16(10-20-18(12)15)17(22)11-24-19(23)13-6-8-14(21)9-7-13/h3-10,20-21H,2,11H2,1H3
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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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
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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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/Q22N50WB
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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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88698
PNG
(2-hydroxy-3-methoxy-benzoic acid [2-(1H-indol-3-yl...)
Show SMILES COc1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1O
Show InChI InChI=1S/C18H15NO5/c1-23-16-8-4-6-12(17(16)21)18(22)24-10-15(20)13-9-19-14-7-3-2-5-11(13)14/h2-9,19,21H,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...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50064899
PNG
(2-(3,4-Dimethoxy-phenyl)-5-hydroxy-3,6,7,8-tetrame...)
Show SMILES COc1ccc(cc1OC)-c1oc2c(OC)c(OC)c(OC)c(O)c2c(=O)c1OC
Show InChI InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-18(26-3)14(22)13-15(23)19(27-4)21(29-6)20(28-5)17(13)30-16/h7-9,23H,1-6H3
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88699
PNG
(4,8-dimethylspiro[3,4-dihydro-1H-quinoline-2,1'-cy...)
Show SMILES CC1CC2(CCCC2)Nc2c(C)cccc12
Show InChI InChI=1S/C15H21N/c1-11-6-5-7-13-12(2)10-15(16-14(11)13)8-3-4-9-15/h5-7,12,16H,3-4,8-10H2,1-2H3
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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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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/Q22N50WB
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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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88700
PNG
(1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraaceti...)
Show SMILES OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1
Show InChI InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88701
PNG
(4-methoxy-N-[2-(4-methoxyphenyl)-2-(1-pyrrolidinyl...)
Show SMILES COc1ccc(cc1)C(CNC(=O)c1ccc(OC)c(c1)S(=O)(=O)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C25H33N3O5S/c1-32-21-10-7-19(8-11-21)22(27-13-3-4-14-27)18-26-25(29)20-9-12-23(33-2)24(17-20)34(30,31)28-15-5-6-16-28/h7-12,17,22H,3-6,13-16,18H2,1-2H3,(H,26,29)
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88702
PNG
(2,6-bis(fluoranyl)-N-[(2S)-3-methyl-1-[(2-methyl-1...)
Show SMILES CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc2nc(C)sc2c1
Show InChI InChI=1S/C20H19F2N3O2S/c1-10(2)18(25-19(26)17-13(21)5-4-6-14(17)22)20(27)24-12-7-8-15-16(9-12)28-11(3)23-15/h4-10,18H,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88703
PNG
(MLS002171722 | N-[2-(4-methoxyphenyl)-2-(1-pyrroli...)
Show SMILES COc1ccc(cc1)C(CNC(=O)c1cc(ccc1C)S(=O)(=O)N1CCCCC1)N1CCCC1
Show InChI InChI=1S/C26H35N3O4S/c1-20-8-13-23(34(31,32)29-16-4-3-5-17-29)18-24(20)26(30)27-19-25(28-14-6-7-15-28)21-9-11-22(33-2)12-10-21/h8-13,18,25H,3-7,14-17,19H2,1-2H3,(H,27,30)
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88704
PNG
(2-[(4-chlorophenyl)sulfonyl-methyl-amino]-N-[1-(ph...)
Show SMILES CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H26ClN3O3S/c1-24(29(27,28)20-9-7-18(22)8-10-20)16-21(26)23-19-11-13-25(14-12-19)15-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3,(H,23,26)
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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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88705
PNG
(3,4-dimethoxybenzoic acid [2-(1H-indol-3-yl)-2-ket...)
Show SMILES COc1ccc(cc1OC)C(=O)OCC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C19H17NO5/c1-23-17-8-7-12(9-18(17)24-2)19(22)25-11-16(21)14-10-20-15-6-4-3-5-13(14)15/h3-10,20H,11H2,1-2H3
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88706
PNG
(MLS002169358 | N-[2-(2-methoxyphenyl)-2-(1-pyrroli...)
Show SMILES COc1ccccc1C(CNC(=O)c1ccc(C)c(c1)S(=O)(=O)N1CCCCC1)N1CCCC1
Show InChI InChI=1S/C26H35N3O4S/c1-20-12-13-21(18-25(20)34(31,32)29-16-6-3-7-17-29)26(30)27-19-23(28-14-8-9-15-28)22-10-4-5-11-24(22)33-2/h4-5,10-13,18,23H,3,6-9,14-17,19H2,1-2H3,(H,27,30)
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM74437
PNG
(5-bromo-3-pyridinecarboxylic acid [2-(1-adamantyla...)
Show SMILES Brc1cncc(c1)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H21BrN2O3/c19-15-4-14(8-20-9-15)17(23)24-10-16(22)21-18-5-11-1-12(6-18)3-13(2-11)7-18/h4,8-9,11-13H,1-3,5-7,10H2,(H,21,22)
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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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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)


BindingDB Entry DOI: 10.7270/Q22N50WB
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>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)


BindingDB Entry DOI: 10.7270/Q22N50WB
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM81261
PNG
(3-methoxy-N,N-dimethyl-4-[(1-methyl-2-phenyl-4-pyr...)
Show SMILES COc1cc(ccc1C=c1c2cc(-c3ccccc3)[n+](C)n2c2ccccc12)N(C)C
Show InChI InChI=1S/C27H26N3O/c1-28(2)21-15-14-20(27(17-21)31-4)16-23-22-12-8-9-13-24(22)30-26(23)18-25(29(30)3)19-10-6-5-7-11-19/h5-18H,1-4H3/q+1
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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/Q22N50WB
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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
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...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88711
PNG
(3-(2-bromophenyl)-1-[1-(5,6-dimethyl-1H-benzimidaz...)
Show SMILES CCCCCCCCC(c1nc2cc(C)c(C)cc2[nH]1)n1c2ccccc2nc(-c2ccccc2Br)c1=O
Show InChI InChI=1S/C32H35BrN4O/c1-4-5-6-7-8-9-18-29(31-35-26-19-21(2)22(3)20-27(26)36-31)37-28-17-13-12-16-25(28)34-30(32(37)38)23-14-10-11-15-24(23)33/h10-17,19-20,29H,4-9,18H2,1-3H3,(H,35,36)
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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/Q22N50WB
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88712
PNG
(6-bromanyl-3-[(3-chlorophenyl)methyl]-5,7-dimethyl...)
Show SMILES Cc1ccc(cc1)-c1nc2cc(C)c(Br)c(C)n2c1Cc1cccc(Cl)c1
Show InChI InChI=1S/C23H20BrClN2/c1-14-7-9-18(10-8-14)23-20(13-17-5-4-6-19(25)12-17)27-16(3)22(24)15(2)11-21(27)26-23/h4-12H,13H2,1-3H3
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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)


BindingDB Entry DOI: 10.7270/Q22N50WB
More data for this
Ligand-Target Pair
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