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PubMed code 23340139

Compile data set for download or QSAR
Found 27 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)		BDBM50429171
PNG
(CHEMBL2336714)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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 27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429170
PNG
(CHEMBL2336715)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Br)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H22BrNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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 27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429172
PNG
(CHEMBL2336713)
Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8|
Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)
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 130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429169
PNG
(CHEMBL2336719)
Show SMILES OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C11H13Cl2NO3/c12-8-1-2-9(10(13)6-8)7(3-4-15)5-11(16)14-17/h1-2,6-7,15,17H,3-5H2,(H,14,16)/t7-/m1/s1
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 160n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
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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 300n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429174
PNG
(1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721)
Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:4:5:8:12.10.11,THB:10:9:6:12.11.13,10:11:8.9.14:6,13:11:8:14.5.6,13:5:8:12.10.11|
Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)
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 460n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429173
PNG
(CHEMBL2336709)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccccc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H23NO2/c20-16(19-21)11-17-7-13-6-14(8-17)10-18(9-13,12-17)15-4-2-1-3-5-15/h1-5,13-14,21H,6-12H2,(H,19,20)
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 750n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429168
PNG
(CHEMBL2336720)
Show SMILES NCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1
Show InChI InChI=1S/C37H46N4O4/c38-25-13-2-1-3-14-26-39-36(43)34-27-30(21-22-35(42)40-45)33(41(34)28-29-15-7-4-8-16-29)23-24-37(44,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,27,44-45H,1-3,13-14,21-26,28,38H2,(H,39,43)(H,40,42)
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 760n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429171
PNG
(CHEMBL2336714)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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n/an/a 30n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429170
PNG
(CHEMBL2336715)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Br)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H22BrNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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n/an/a 40n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429175
PNG
(CHEMBL2336718)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(cc1)-c1ccccc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C24H27NO2/c26-22(25-27)15-23-11-17-10-18(12-23)14-24(13-17,16-23)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,17-18,27H,10-16H2,(H,25,26)
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n/an/a 200n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429172
PNG
(CHEMBL2336713)
Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8|
Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)
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n/an/a 250n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429178
PNG
(CHEMBL2336712)
Show SMILES Cc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:14:13:10:21.8.7,4:7:10:19.13.12,THB:8:9:12:21.7.20,8:7:10.9.19:12,20:7:10:19.13.12,20:13:10:21.8.7|
Show InChI InChI=1S/C19H25NO2/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,12-19)11-17(21)20-22/h2-5,14-15,22H,6-12H2,1H3,(H,20,21)
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n/an/a 250n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429180
PNG
(CHEMBL2336710)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc2ccccc2c1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C22H25NO2/c24-20(23-25)13-21-9-15-7-16(10-21)12-22(11-15,14-21)19-6-5-17-3-1-2-4-18(17)8-19/h1-6,8,15-16,25H,7,9-14H2,(H,23,24)
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n/an/a 300n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429176
PNG
(CHEMBL2336717)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H21N3O6/c22-16(19-23)9-17-5-11-3-12(6-17)8-18(7-11,10-17)14-2-1-13(20(24)25)4-15(14)21(26)27/h1-2,4,11-12,23H,3,5-10H2,(H,19,22)
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n/an/a 400n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429177
PNG
(CHEMBL2336716)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(cc1)[N+]([O-])=O |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H22N2O4/c21-16(19-22)10-17-6-12-5-13(7-17)9-18(8-12,11-17)14-1-3-15(4-2-14)20(23)24/h1-4,12-13,22H,5-11H2,(H,19,21)
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n/an/a 500n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429173
PNG
(CHEMBL2336709)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccccc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C18H23NO2/c20-16(19-21)11-17-7-13-6-14(8-17)10-18(9-13,12-17)15-4-2-1-3-5-15/h1-5,13-14,21H,6-12H2,(H,19,20)
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n/an/a 500n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429174
PNG
(1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721)
Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:4:5:8:12.10.11,THB:10:9:6:12.11.13,10:11:8.9.14:6,13:11:8:14.5.6,13:5:8:12.10.11|
Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429179
PNG
(CHEMBL2336711)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc2CCCCc2c1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C22H29NO2/c24-20(23-25)13-21-9-15-7-16(10-21)12-22(11-15,14-21)19-6-5-17-3-1-2-4-18(17)8-19/h5-6,8,15-16,25H,1-4,7,9-14H2,(H,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429184
PNG
(CHEMBL2336726)
Show SMILES ONC(=O)CC12CC3CC(CC(Cl)(C3)C1)C2 |TLB:4:5:8:13.10.11,12:11:8:15.5.6,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11|
Show InChI InChI=1S/C12H18ClNO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(15)14-16/h8-9,16H,1-7H2,(H,14,15)
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429183
PNG
(CHEMBL2336727)
Show SMILES ONC(=O)CC12CC3CC(CC(Br)(C3)C1)C2 |TLB:4:5:8:13.10.11,12:11:8:15.5.6,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11|
Show InChI InChI=1S/C12H18BrNO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(15)14-16/h8-9,16H,1-7H2,(H,14,15)
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n/an/a 1.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429185
PNG
(CHEMBL2336725)
Show SMILES ONC(=O)CC12CC3CC(CC(F)(C3)C1)C2 |TLB:4:5:8:13.10.11,12:11:8:15.5.6,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11|
Show InChI InChI=1S/C12H18FNO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(15)14-16/h8-9,16H,1-7H2,(H,14,15)
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n/an/a 3.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429181
PNG
(CHEMBL2336708)
Show SMILES OCC12CC3CC(C1)CC(CC(=O)NO)(C3)C2 |TLB:7:2:5.6.8:15,10:9:5:3.7.2,1:2:5:8.9.15,1:2:5.6.8:15,THB:7:6:15:3.2.16,16:2:5:8.9.15,16:9:5:3.7.2|
Show InChI InChI=1S/C13H21NO3/c15-8-13-4-9-1-10(5-13)3-12(2-9,7-13)6-11(16)14-17/h9-10,15,17H,1-8H2,(H,14,16)
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n/an/a 3.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429187
PNG
(CHEMBL2336723)
Show SMILES COC12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:9:8:5:16.3.2,1:2:5:14.8.7,THB:3:4:7:16.2.15,3:2:5.4.14:7,15:2:5:14.8.7,15:8:5:16.3.2|
Show InChI InChI=1S/C13H21NO3/c1-17-13-5-9-2-10(6-13)4-12(3-9,8-13)7-11(15)14-16/h9-10,16H,2-8H2,1H3,(H,14,15)
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n/an/a 5.70E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429188
PNG
(CHEMBL2336722)
Show SMILES ONC(=O)CC12CC3CC(CC(O)(C3)C1)C2 |TLB:4:5:8:13.10.11,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11|
Show InChI InChI=1S/C12H19NO3/c14-10(13-16)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15-16H,1-7H2,(H,13,14)
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n/an/a 2.30E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429186
PNG
(CHEMBL2336724)
Show SMILES CC(=O)OC12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:11:10:7:18.5.4,3:4:7:16.10.9,THB:5:6:9:18.4.17,5:4:7.6.16:9,17:4:7:16.10.9,17:10:7:18.5.4|
Show InChI InChI=1S/C14H21NO4/c1-9(16)19-14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(17)15-18/h10-11,18H,2-8H2,1H3,(H,15,17)
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n/an/a 2.40E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50429182
PNG
(CHEMBL2336707)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)C(O)=O |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12|
Show InChI InChI=1S/C13H19NO4/c15-10(14-18)6-12-2-8-1-9(3-12)5-13(4-8,7-12)11(16)17/h8-9,18H,1-7H2,(H,14,15)(H,16,17)
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n/an/a>5.00E+5n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay

Bioorg Med Chem 21: 1344-8 (2013)


Article DOI: 10.1016/j.bmc.2012.12.001
BindingDB Entry DOI: 10.7270/Q2N58NQJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%