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Compile Data Set for Download or QSAR

Found 998 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A'   
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 [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506811
PNG
(US11046652, Example 1-5)
Show SMILES CCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r|
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 3.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506825
PNG
(US11046652, Example 2-4)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1C)c1ccnn1C(C)C |r|
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 4.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506834
PNG
(US11046652, Example 3-7)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CCOCC1 |r|
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 5.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506829
PNG
(US11046652, Example 3-2)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1C)c1ccnn1C1CC1 |r|
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 5.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506835
PNG
(US11046652, Example 3-8)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CCN(C)CC1 |r|
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 5.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506807
PNG
(US11046652, Example 1-1 | US11046652, Example 2-1)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r|
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 5.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506807
PNG
(US11046652, Example 1-1 | US11046652, Example 2-1)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r|
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 6.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506813
PNG
(US11046652, Example 1-7)
Show SMILES CCCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r|
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 6.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506808
PNG
(US11046652, Example 1-2 | US11046652, Example 1-3)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C |r|
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 6.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506832
PNG
(US11046652, Example 3-5)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CC1 |r|
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 6.40n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506841
PNG
(US11046652, Example 5-1)
Show SMILES CC(C)n1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OCCCO |r|
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 7.10n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506815
PNG
(US11046652, Example 1-9)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCO |r|
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 8.20n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506833
PNG
(US11046652, Example 3-6)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C1CCC1 |r|
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 9.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506828
PNG
(US11046652, Example 3-1)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1C)c1ccnn1C |r|
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 10.2n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay

Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506810
PNG
(US11046652, Example 1-4)
Show SMILES CCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r|
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 13.8n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506814
PNG
(US11046652, Example 1-8)
Show SMILES COCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r|
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 14.7n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506821
PNG
(US11046652, Example 1-15)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1Cc1ccccc1 |r|
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 17.8n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506812
PNG
(US11046652, Example 1-6)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCO |r|
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 18n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506819
PNG
(US11046652, Example 1-13)
Show SMILES CNCCCCn1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r|
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 19n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506820
PNG
(US11046652, Example 1-14)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCCNCc1ccc(F)cc1 |r|
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 20.4n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506808
PNG
(US11046652, Example 1-2 | US11046652, Example 1-3)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C |r|
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 21.3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506823
PNG
(US11046652, Example 2-2)
Show SMILES CCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r|
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 24.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506824
PNG
(US11046652, Example 2-3)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)cc1)c1ccnn1C(C)C |r|
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 26n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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 26n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP absent during reaction by FRET assay

Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
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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 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 [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506818
PNG
(US11046652, Example 1-12)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCCCN(C)C |r|
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 28n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506837
PNG
(US11046652, Example 3-10 | US11046652, Example 3-1...)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1-c1ccccc1 |r|
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 30.6n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506836
PNG
(US11046652, Example 3-9)
Show SMILES COCC(COC)n1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OC |r|
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 31.7n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506840
PNG
(US11046652, Example 4-2)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccn(n1)C(C)C |r|
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 33.3n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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 39n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum truncated-BoNT/A light chain 424 residue preincubated for 30 mins by FRET assay

Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506816
PNG
(US11046652, Example 1-10)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCOCc1ccccc1 |r|
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 39.8n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50534918
PNG
(CHEMBL4474592)
Show SMILES CSCC[C@H](NC(=O)C(CCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(N)CCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r|
Show InChI InChI=1S/C46H69N15O13S/c1-24(2)20-36(45(69)70)58-42(66)34(15-19-75-4)55-41(65)33(13-16-47)56-44(68)38(25(3)62)59-43(67)35(21-26-23-53-30-9-6-5-8-28(26)30)57-40(64)32(10-7-17-52-46(49)50)54-39(63)29(48)14-18-51-31-12-11-27(60(71)72)22-37(31)61(73)74/h5-6,8-9,11-12,22-25,29,32-36,38,51,53,62H,7,10,13-21,47-48H2,1-4H3,(H,54,63)(H,55,65)(H,56,68)(H,57,64)(H,58,66)(H,59,67)(H,69,70)(H4,49,50,52)/t25-,29?,32+,33?,34+,35+,36+,38+/m1/s1
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 41n/an/an/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate

Bioorg Med Chem 24: 4875-4889 (2016)


Article DOI: 10.1016/j.bmc.2016.07.031
BindingDB Entry DOI: 10.7270/Q2JH3QPJ
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506817
PNG
(US11046652, Example 1-11)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1CCCOCc1ccccc1 |r|
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 44n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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 46n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP absent during reaction by FRET assay

Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506837
PNG
(US11046652, Example 3-10 | US11046652, Example 3-1...)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1-c1ccccc1 |r|
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 53n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
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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 77n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A LC assessed as cleavage of SNAP-25 (141 to 206) after 30 mins by LC-MS analysis

J Med Chem 57: 669-76 (2014)


Article DOI: 10.1021/jm4012164
BindingDB Entry DOI: 10.7270/Q2GH9KDZ
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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 77n/an/an/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...

J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50013677
PNG
(CHEMBL3264512)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C56H78Cl2N6O4/c1-36(13-12-25-59-24-10-11-28-62-49-22-30-64-51-34-41(58)15-17-44(49)51)45-18-19-46-54-47(35-53(56(45,46)5)68-38(3)66)55(4)23-20-42(31-39(55)32-52(54)67-37(2)65)60-26-8-6-7-9-27-61-48-21-29-63-50-33-40(57)14-16-43(48)50/h14-17,21-22,29-30,33-34,36,39,42,45-47,52-54,59-60H,6-13,18-20,23-28,31-32,35H2,1-5H3,(H,61,63)(H,62,64)/t36-,39+,42+,45-,46+,47+,52-,53+,54+,55+,56-/m1/s1
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 103n/an/an/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...

J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506827
PNG
(US11046652, Example 2-6)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(C)cc1)c1ccnn1C(C)C |r|
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 118n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
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)		BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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 157n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP present during reaction by FRET assay

Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
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)		BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r|
Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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 162n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP present during reaction by FRET assay

Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50013673
PNG
(CHEMBL3264509)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C52H70Cl2N6O4/c1-32(9-6-20-55-21-7-23-57-44-17-25-59-46-29-36(53)10-12-39(44)46)41-14-15-42-50-43(31-49(52(41,42)5)64-34(3)62)51(4)19-16-38(27-35(51)28-48(50)63-33(2)61)56-22-8-24-58-45-18-26-60-47-30-37(54)11-13-40(45)47/h10-13,17-18,25-26,29-30,32,35,38,41-43,48-50,55-56H,6-9,14-16,19-24,27-28,31H2,1-5H3,(H,57,59)(H,58,60)/t32-,35+,38?,41-,42+,43+,48-,49+,50+,51+,52-/m1/s1
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 171n/an/an/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...

J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506839
PNG
(US11046652, Example 4-1)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1cc(C)n(C)n1 |r|
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 182n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506831
PNG
(US11046652, Example 3-4)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(C)cc1)c1ccnn1C1CC1 |r|
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 207n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506826
PNG
(US11046652, Example 2-5)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)c(C)c1)c1ccnn1C(C)C |r|
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 214n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A [1-429]


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)		BDBM506842
PNG
(US11046652, Example 5-2)
Show SMILES CCCO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C |r|
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 246n/an/an/an/an/an/an/an/a


TBA

Assay Description
In a 96 well, clear bottom black plate, the following was added to each well: 5 nM BoNT/A LC1-429, 28 μM substrate in 30 mM HEPES pH 7.3, 0.05 m...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2VQ35TK
More data for this
Ligand-Target Pair
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