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Compile Data Set for Download or QSAR

Found 16 hits from Absolute Science, Inc.   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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PC sid
PDB
UniChem

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MMDB
PDB
Article
PubMed
n/an/a 2.40E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28913
PNG
(2-mercaptoacetamide, 12l | N-[3-(4-nitrophenyl)-1H...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C11H10N4O3S/c16-11(6-19)12-10-5-9(13-14-10)7-1-3-8(4-2-7)15(17)18/h1-5,19H,6H2,(H2,12,13,14,16)
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Article
PubMed
n/an/a 2.90E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28906
PNG
(2-mercaptoacetamide, 12a | N-[3-(4-chlorophenyl)-1...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
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Article
PubMed
n/an/a 4.80E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28917
PNG
(2-mercaptoacetamide, 12g | N-[3-(3-chlorophenyl)-1...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C11H10ClN3OS/c12-8-3-1-2-7(4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
PDB
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UniChem

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Article
PubMed
n/an/a 5.60E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28911
PNG
(2-mercaptoacetamide, 12i | N-[3-(4-bromophenyl)-1H...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1ccc(Br)cc1
Show InChI InChI=1S/C11H10BrN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
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Article
PubMed
n/an/a 6.60E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28918
PNG
(2-mercaptoacetamide, 12f | 2-sulfanyl-N-{3-[2-(tri...)
Show SMILES FC(F)(F)c1ccccc1-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C12H10F3N3OS/c13-12(14,15)8-4-2-1-3-7(8)9-5-10(18-17-9)16-11(19)6-20/h1-5,20H,6H2,(H2,16,17,18,19)
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UniChem

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Article
PubMed
n/an/a 7.20E+3n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28912
PNG
(2-mercaptoacetamide, 12d | 2-sulfanyl-N-{3-[4-(tri...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C12H10F3N3OS/c13-12(14,15)8-3-1-7(2-4-8)9-5-10(18-17-9)16-11(19)6-20/h1-5,20H,6H2,(H2,16,17,18,19)
PDB
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PC sid
UniChem

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Article
PubMed
n/an/a 1.00E+4n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28919
PNG
(2-mercaptoacetamide, 12c | 2-sulfanyl-N-{3-[3-(tri...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C12H10F3N3OS/c13-12(14,15)8-3-1-2-7(4-8)9-5-10(18-17-9)16-11(19)6-20/h1-5,20H,6H2,(H2,16,17,18,19)
PDB
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Article
PubMed
n/an/a 1.30E+4n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28910
PNG
(2-mercaptoacetamide, 12h | N-[3-(4-fluorophenyl)-1...)
Show SMILES Fc1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C11H10FN3OS/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
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Article
PubMed
n/an/a 1.35E+4n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28909
PNG
(2-mercaptoacetamide, 12e | N-(3-phenyl-1H-pyrazol-...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1ccccc1
Show InChI InChI=1S/C11H11N3OS/c15-11(7-16)12-10-6-9(13-14-10)8-4-2-1-3-5-8/h1-6,16H,7H2,(H2,12,13,14,15)
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Article
PubMed
n/an/a 1.45E+4n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28914
PNG
(2-mercaptoacetamide, 12j | N-[3-(4-methylphenyl)-1...)
Show SMILES Cc1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C12H13N3OS/c1-8-2-4-9(5-3-8)10-6-11(15-14-10)13-12(16)7-17/h2-6,17H,7H2,1H3,(H2,13,14,15,16)
PDB
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UniChem

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Article
PubMed
n/an/a 2.10E+4n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28916
PNG
(2-mercaptoacetamide, 12b | N-[3-(2-chlorophenyl)-1...)
Show SMILES SCC(=O)Nc1cc(n[nH]1)-c1ccccc1Cl
Show InChI InChI=1S/C11H10ClN3OS/c12-8-4-2-1-3-7(8)9-5-10(15-14-9)13-11(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16)
PDB
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UniChem

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Article
PubMed
n/an/a 2.60E+4n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28915
PNG
(2-mercaptoacetamide, 12k | N-[3-(4-methoxyphenyl)-...)
Show SMILES COc1ccc(cc1)-c1cc(NC(=O)CS)[nH]n1
Show InChI InChI=1S/C12H13N3O2S/c1-17-9-4-2-8(3-5-9)10-6-11(15-14-10)13-12(16)7-18/h2-6,18H,7H2,1H3,(H2,13,14,15,16)
PDB
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GoogleScholar
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UniChem

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Article
PubMed
n/an/a 7.45E+4n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28905
PNG
(3-mercaptopropionamide analog, 5 | N-[3-(4-chlorop...)
Show SMILES SCCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H12ClN3OS/c13-9-3-1-8(2-4-9)10-7-11(16-15-10)14-12(17)5-6-18/h1-4,7,18H,5-6H2,(H2,14,15,16,17)
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Article
PubMed
n/an/a 1.95E+5n/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28907
PNG
(2-hydroxyacetamide, 6 | N-[3-(4-chlorophenyl)-1H-p...)
Show SMILES OCC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3O2/c12-8-3-1-7(2-4-8)9-5-10(15-14-9)13-11(17)6-16/h1-5,16H,6H2,(H2,13,14,15,17)
PDB
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B.MOAD
GoogleScholar
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Article
PubMed
n/an/an/an/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM28908
PNG
(N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetamide | ...)
Show SMILES CC(=O)Nc1cc(n[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H10ClN3O/c1-7(16)13-11-6-10(14-15-11)8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,13,14,15,16)
PDB
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UniChem

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Article
PubMed
n/an/an/an/an/an/an/a7.422



Absolute Science, Inc.



Assay Description
Reactions between recombinant BoNTA-LC and fluorescent peptide substrate were carried out in 96-well microplates. Reaction progress was measured cont...


Bioorg Med Chem 17: 3072-9 (2009)


Article DOI: 10.1016/j.bmc.2009.03.013
BindingDB Entry DOI: 10.7270/Q2G44NMS
More data for this
Ligand-Target Pair