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Compile Data Set for Download or QSAR

Found 777 hits Enz. Inhib. hit(s) with Target = 'Botulinum Neurotoxin Type A'   
Target
(Institution)
LigandTarget
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)
BDBM50067697
PNG
(7-chloro-N-(3-(3-(7-chloroquinolin-4-ylamino)propy...)
Show SMILES Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
Show InChI InChI=1S/C24H25Cl2N5/c25-17-3-5-19-21(7-13-30-23(19)15-17)28-11-1-9-27-10-2-12-29-22-8-14-31-24-16-18(26)4-6-20(22)24/h3-8,13-16,27H,1-2,9-12H2,(H,28,30)(H,29,31)
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n/an/a 26n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447108
PNG
(CHEMBL3112881)
Show SMILES ONC(=O)\C=C\c1sc2cc(F)ccc2c1Cl
Show InChI InChI=1S/C11H7ClFNO2S/c12-11-7-2-1-6(13)5-9(7)17-8(11)3-4-10(15)14-16/h1-5,16H,(H,14,15)/b4-3+
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n/an/a 150n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383525
PNG
(CHEMBL2032269)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cccnc1
Show InChI InChI=1S/C14H11ClN2O2/c15-13-8-11(12-2-1-7-16-9-12)4-3-10(13)5-6-14(18)17-19/h1-9,19H,(H,17,18)/b6-5+
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n/an/a 230n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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
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


Citation and Details
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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n/an/a 410n/an/an/an/a7.422.5



The Scripps Research Institute



Assay Description
Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 410n/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 410n/an/an/an/an/an/a



University of California at San Diego

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429177
PNG
(CHEMBL2336716)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(cc1)[N+]([O-])=O
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


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50308030
PNG
(5-chloro-7-((4-ethoxyphenyl)(pyridin-3-ylamino)met...)
Show SMILES CCOc1ccc(cc1)C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum toxin BoNT/A light chain


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383533
PNG
(CHEMBL2032254)
Show SMILES Nc1ccccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O2/c16-13-9-11(12-3-1-2-4-14(12)17)6-5-10(13)7-8-15(19)18-20/h1-9,20H,17H2,(H,18,19)/b8-7+
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n/an/a 550n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383550
PNG
(CHEMBL2032381)
Show SMILES COc1ccc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O3/c1-21-15-7-5-12(9-17-15)11-3-2-10(13(16)8-11)4-6-14(19)18-20/h2-9,20H,1H3,(H,18,19)/b6-4+
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n/an/a 560n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23290
PNG
((2E)-3-[4-chloro-2-(trifluoromethyl)phenyl]-N-hydr...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1C(F)(F)F
Show InChI InChI=1S/C10H7ClF3NO2/c11-7-3-1-6(2-4-9(16)15-17)8(5-7)10(12,13)14/h1-5,17H,(H,15,16)/b4-2+
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n/an/a 600n/an/an/an/a7.423



The Scripps Research Institute



Assay Description
Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383556
PNG
(CHEMBL2032387)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccncc1
Show InChI InChI=1S/C14H11ClN2O2/c15-13-9-12(10-5-7-16-8-6-10)2-1-11(13)3-4-14(18)17-19/h1-9,19H,(H,17,18)/b4-3+
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n/an/a 610n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013665
PNG
(CHEMBL3264507)
Show SMILES C[C@H](CCCN(CCCNc1ccnc2cc(Cl)ccc12)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C68H104ClN5O8/c1-39(51-18-20-53-63-55(37-61(67(51,53)9)81-43(5)77)65(7)25-22-48(70)32-45(65)34-59(63)79-41(3)75)14-11-29-74(31-13-27-72-57-24-28-73-58-36-47(69)16-17-50(57)58)30-12-15-40(2)52-19-21-54-64-56(38-62(68(52,54)10)82-44(6)78)66(8)26-23-49(71)33-46(66)35-60(64)80-42(4)76/h16-17,24,28,36,39-40,45-46,48-49,51-56,59-64H,11-15,18-23,25-27,29-35,37-38,70-71H2,1-10H3,(H,72,73)/t39-,40-,45+,46+,48-,49-,51-,52-,53+,54+,55+,56+,59-,60-,61+,62+,63+,64+,65+,66+,67-,68-/m1/s1
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n/an/a 630n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383532
PNG
(CHEMBL2032249)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C15H9ClF3NO2/c16-11-5-9(2-1-8(11)3-4-14(21)20-22)10-6-12(17)15(19)13(18)7-10/h1-7,22H,(H,20,21)/b4-3+
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n/an/a 640n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383552
PNG
(CHEMBL2032383)
Show SMILES COc1ncccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C15H13ClN2O3/c1-21-15-12(3-2-8-17-15)11-5-4-10(13(16)9-11)6-7-14(19)18-20/h2-9,20H,1H3,(H,18,19)/b7-6+
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n/an/a 660n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
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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n/an/a 670n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 670n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383527
PNG
(CHEMBL2032250)
Show SMILES ONC(=O)\C=C\c1ccc(Br)cc1Cl
Show InChI InChI=1S/C9H7BrClNO2/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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n/an/a 690n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23285
PNG
((2E)-3-(2-bromo-4-chlorophenyl)-N-hydroxyprop-2-en...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Br
Show InChI InChI=1S/C9H7BrClNO2/c10-8-5-7(11)3-1-6(8)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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n/an/a 700n/an/an/an/a7.423



The Scripps Research Institute



Assay Description
Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383551
PNG
(CHEMBL2032382)
Show SMILES COc1cc(C)c(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C16H15ClN2O3/c1-10-7-16(22-2)18-9-13(10)12-4-3-11(14(17)8-12)5-6-15(20)19-21/h3-9,21H,1-2H3,(H,19,20)/b6-5+
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n/an/a 750n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447105
PNG
(CHEMBL3112883)
Show SMILES Oc1c(ccc2cccnc12)C(NC(=O)c1ccccc1)c1ccccc1Cl
Show InChI InChI=1S/C23H17ClN2O2/c24-19-11-5-4-10-17(19)21(26-23(28)16-7-2-1-3-8-16)18-13-12-15-9-6-14-25-20(15)22(18)27/h1-14,21,27H,(H,26,28)
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n/an/a 800n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23289
PNG
((2E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-e...)
Show SMILES Cc1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C10H10ClNO2/c1-7-6-9(11)4-2-8(7)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+
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n/an/a 800n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A


Citation and Details
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23289
PNG
((2E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-e...)
Show SMILES Cc1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C10H10ClNO2/c1-7-6-9(11)4-2-8(7)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+
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n/an/a 800n/an/an/an/a7.423



The Scripps Research Institute



Assay Description
Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013658
PNG
(CHEMBL3264499)
Show SMILES C[C@H](CCCNCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C39H57ClN4O4/c1-23(7-6-15-42-17-18-44-33-13-16-43-34-21-27(40)8-9-29(33)34)30-10-11-31-37-32(22-36(39(30,31)5)48-25(3)46)38(4)14-12-28(41)19-26(38)20-35(37)47-24(2)45/h8-9,13,16,21,23,26,28,30-32,35-37,42H,6-7,10-12,14-15,17-20,22,41H2,1-5H3,(H,43,44)/t23-,26+,28-,30-,31+,32+,35-,36+,37+,38+,39-/m1/s1
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n/an/a 810n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447153
PNG
(CHEMBL3112887)
Show SMILES Cc1ccnc(NC(c2ccc3ccc(C)nc3c2O)c2ccccc2[N+]([O-])=O)c1
Show InChI InChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-22(17-5-3-4-6-19(17)27(29)30)18-10-9-16-8-7-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)
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n/an/a 900n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...


Citation and Details
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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n/an/a 900n/an/an/an/a7.423



The Scripps Research Institute



Assay Description
Recombinant BoNT LC/A activity was measured in black 96-well microtiter plates by use of a Molecular Devices (Sunnyvale, CA) SpectraMax GeminiEM plat...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 900n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445595
PNG
(CHEMBL3103453)
Show SMILES ONC(=O)CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2FNO3/c20-15-3-6-17(18(21)12-15)14(11-19(24)23-25)8-10-26-9-7-13-1-4-16(22)5-2-13/h1-6,12,14,25H,7-11H2,(H,23,24)
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n/an/a 970n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383531
PNG
(CHEMBL2032248)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccc(F)cc1F
Show InChI InChI=1S/C15H10ClF2NO2/c16-13-7-10(12-5-4-11(17)8-14(12)18)2-1-9(13)3-6-15(20)19-21/h1-8,21H,(H,19,20)/b6-3+
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n/an/a 980n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50429179
PNG
(CHEMBL2336711)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc2CCCCc2c1
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


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447128
PNG
(CHEMBL3112908)
Show SMILES Cc1ccnc(NC(c2ccc(cc2)[N+]([O-])=O)c2ccc3ccc(C)nc3c2O)c1
Show InChI InChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-21(16-5-8-18(9-6-16)27(29)30)19-10-7-17-4-3-15(2)25-22(17)23(19)28/h3-13,21,28H,1-2H3,(H,24,26)
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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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50362900
PNG
(CHEMBL1945284)
Show SMILES Oc1c(cc(Cl)c2cccnc12)[C@@H](Nc1ccccn1)c1ccccc1
Show InChI InChI=1S/C21H16ClN3O/c22-17-13-16(21(26)20-15(17)9-6-12-24-20)19(14-7-2-1-3-8-14)25-18-10-4-5-11-23-18/h1-13,19,26H,(H,23,25)/t19-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



U.S. Army Medical Research Institute for Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis


Citation and Details
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
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013656
PNG
(CHEMBL3264497)
Show SMILES C[C@H](CCCNCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)N(C)C)OC(C)=O
Show InChI InChI=1S/C41H61ClN4O4/c1-25(9-8-17-43-19-20-45-35-15-18-44-36-23-29(42)10-11-31(35)36)32-12-13-33-39-34(24-38(41(32,33)5)50-27(3)48)40(4)16-14-30(46(6)7)21-28(40)22-37(39)49-26(2)47/h10-11,15,18,23,25,28,30,32-34,37-39,43H,8-9,12-14,16-17,19-22,24H2,1-7H3,(H,44,45)/t25-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1
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n/an/a 1.02E+3n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013659
PNG
(CHEMBL3264500)
Show SMILES C[C@H](CCCNCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C40H59ClN4O4/c1-24(8-6-16-43-17-7-18-44-34-14-19-45-35-22-28(41)9-10-30(34)35)31-11-12-32-38-33(23-37(40(31,32)5)49-26(3)47)39(4)15-13-29(42)20-27(39)21-36(38)48-25(2)46/h9-10,14,19,22,24,27,29,31-33,36-38,43H,6-8,11-13,15-18,20-21,23,42H2,1-5H3,(H,44,45)/t24-,27+,29-,31-,32+,33+,36-,37+,38+,39+,40-/m1/s1
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n/an/a 1.04E+3n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


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More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50447149
PNG
(CHEMBL3112891)
Show SMILES Cc1ccnc(NC(c2cccc(c2)[N+]([O-])=O)c2ccc3ccc(C)nc3c2O)c1
Show InChI InChI=1S/C23H20N4O3/c1-14-10-11-24-20(12-14)26-21(17-4-3-5-18(13-17)27(29)30)19-9-8-16-7-6-15(2)25-22(16)23(19)28/h3-13,21,28H,1-2H3,(H,24,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445596
PNG
(CHEMBL3103447)
Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)
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n/an/a 1.10E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method


Citation and Details
More data for this
Ligand-Target Pair
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50362899
PNG
(CHEMBL1945167)
Show SMILES Oc1c(cc(Cl)c2cccnc12)[C@H](Nc1ccccn1)c1ccccc1
Show InChI InChI=1S/C21H16ClN3O/c22-17-13-16(21(26)20-15(17)9-6-12-24-20)19(14-7-2-1-3-8-14)25-18-10-4-5-11-23-18/h1-13,19,26H,(H,23,25)/t19-/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



U.S. Army Medical Research Institute for Infectious Diseases

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A light chain using SNAP-25 (187 to 203) as substrate by HPLC analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013661
PNG
(CHEMBL3264502)
Show SMILES C[C@H](CCCN(C)CCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C41H61ClN4O4/c1-25(9-7-19-46(6)20-8-17-44-35-15-18-45-36-23-29(42)10-11-31(35)36)32-12-13-33-39-34(24-38(41(32,33)5)50-27(3)48)40(4)16-14-30(43)21-28(40)22-37(39)49-26(2)47/h10-11,15,18,23,25,28,30,32-34,37-39H,7-9,12-14,16-17,19-22,24,43H2,1-6H3,(H,44,45)/t25-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1
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n/an/a 1.13E+3n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383545
PNG
(CHEMBL2032266)
Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)N1CCCCC1
Show InChI InChI=1S/C14H17ClN2O2/c15-13-10-12(17-8-2-1-3-9-17)6-4-11(13)5-7-14(18)16-19/h4-7,10,19H,1-3,8-9H2,(H,16,18)/b7-5+
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n/an/a 1.13E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50013660
PNG
(CHEMBL3264501)
Show SMILES C[C@H](CCCN(C)CCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C40H59ClN4O4/c1-24(8-7-18-45(6)19-17-44-34-14-16-43-35-22-28(41)9-10-30(34)35)31-11-12-32-38-33(23-37(40(31,32)5)49-26(3)47)39(4)15-13-29(42)20-27(39)21-36(38)48-25(2)46/h9-10,14,16,22,24,27,29,31-33,36-38H,7-8,11-13,15,17-21,23,42H2,1-6H3,(H,43,44)/t24-,27+,29-,31-,32+,33+,36-,37+,38+,39+,40-/m1/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...


Citation and Details
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50383565
PNG
(CHEMBL2032396)
Show SMILES Cc1noc(C)c1-c1ccc(\C=C\C(=O)NO)c(Cl)c1
Show InChI InChI=1S/C14H13ClN2O3/c1-8-14(9(2)20-17-8)11-4-3-10(12(15)7-11)5-6-13(18)16-19/h3-7,19H,1-2H3,(H,16,18)/b6-5+
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n/an/a 1.16E+3n/an/an/an/an/an/a



Fox Chase Chemical Diversity Center

Curated by ChEMBL


Assay Description
Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis


Citation and Details
More data for this
Ligand-Target Pair
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