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Patent code US11046652

Compile Data Set for Download or QSAR
Found 39 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
BoNT/A LC


(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
Show InChI InChI=1S/C18H24ClN3O3/c1-3-10-22-16(8-9-20-22)15(17(25-2)12-18(23)21-24)11-13-4-6-14(19)7-5-13/h4-9,15,17,24H,3,10-12H2,1-2H3,(H,21,23)/t15-,17-/m1/s1
PDB

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US Patent
3.20n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H26FN3O3/c1-12(2)23-17(7-8-21-23)16(18(26-4)11-19(24)22-25)10-14-5-6-15(20)9-13(14)3/h5-9,12,16,18,25H,10-11H2,1-4H3,(H,22,24)/t16-,18-/m1/s1
PDB

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US Patent
4.5n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C20H26ClN3O4/c1-27-19(13-20(25)23-26)17(12-14-2-4-15(21)5-3-14)18-6-9-22-24(18)16-7-10-28-11-8-16/h2-6,9,16-17,19,26H,7-8,10-13H2,1H3,(H,23,25)/t17-,19-/m1/s1
PDB

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US Patent
5.10n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H24FN3O3/c1-12-9-14(20)4-3-13(12)10-16(18(26-2)11-19(24)22-25)17-7-8-21-23(17)15-5-6-15/h3-4,7-9,15-16,18,25H,5-6,10-11H2,1-2H3,(H,22,24)/t16-,18-/m1/s1
PDB

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US Patent
5.40n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C21H29ClN4O3/c1-25-11-8-17(9-12-25)26-19(7-10-23-26)18(20(29-2)14-21(27)24-28)13-15-3-5-16(22)6-4-15/h3-7,10,17-18,20,28H,8-9,11-14H2,1-2H3,(H,24,27)/t18-,20-/m1/s1
PDB

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US Patent
5.40n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C18H24ClN3O3/c1-12(2)22-16(8-9-20-22)15(17(25-3)11-18(23)21-24)10-13-4-6-14(19)7-5-13/h4-9,12,15,17,24H,10-11H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
PDB

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US Patent
5.70n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C18H24ClN3O3/c1-12(2)22-16(8-9-20-22)15(17(25-3)11-18(23)21-24)10-13-4-6-14(19)7-5-13/h4-9,12,15,17,24H,10-11H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
PDB

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US Patent
6.10n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H26ClN3O3/c1-3-4-11-23-17(9-10-21-23)16(18(26-2)13-19(24)22-25)12-14-5-7-15(20)8-6-14/h5-10,16,18,25H,3-4,11-13H2,1-2H3,(H,22,24)/t16-,18-/m1/s1
PDB

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US Patent
6.20n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C18H22ClN3O3/c1-25-17(11-18(23)21-24)15(10-12-2-4-13(19)5-3-12)16-8-9-20-22(16)14-6-7-14/h2-5,8-9,14-15,17,24H,6-7,10-11H2,1H3,(H,21,23)/t15-,17-/m1/s1
PDB

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US Patent
6.40n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C16H20ClN3O3/c1-20-14(7-8-18-20)13(15(23-2)10-16(21)19-22)9-11-3-5-12(17)6-4-11/h3-8,13,15,22H,9-10H2,1-2H3,(H,19,21)/t13-,15-/m1/s1
PDB

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US Patent
6.40n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C20H28ClN3O4/c1-14(2)24-18(8-9-22-24)17(12-15-4-6-16(21)7-5-15)19(13-20(26)23-27)28-11-3-10-25/h4-9,14,17,19,25,27H,3,10-13H2,1-2H3,(H,23,26)/t17-,19-/m1/s1
PDB

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UniChem
US Patent
7.10n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C18H24ClN3O4/c1-26-17(12-18(24)21-25)15(11-13-3-5-14(19)6-4-13)16-7-8-20-22(16)9-2-10-23/h3-8,15,17,23,25H,2,9-12H2,1H3,(H,21,24)/t15-,17-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
8.20n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H24ClN3O3/c1-26-18(12-19(24)22-25)16(11-13-5-7-14(20)8-6-13)17-9-10-21-23(17)15-3-2-4-15/h5-10,15-16,18,25H,2-4,11-12H2,1H3,(H,22,24)/t16-,18-/m1/s1
PDB

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UniChem
US Patent
9.5n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C17H22FN3O3/c1-11-8-13(18)5-4-12(11)9-14(15-6-7-19-21(15)2)16(24-3)10-17(22)20-23/h4-8,14,16,23H,9-10H2,1-3H3,(H,20,22)/t14-,16-/m1/s1
PDB

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US Patent
10.2n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C17H22ClN3O3/c1-3-21-15(8-9-19-21)14(16(24-2)11-17(22)20-23)10-12-4-6-13(18)7-5-12/h4-9,14,16,23H,3,10-11H2,1-2H3,(H,20,22)/t14-,16-/m1/s1
PDB

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US Patent
13.8n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C18H24ClN3O4/c1-25-10-9-22-16(7-8-20-22)15(17(26-2)12-18(23)21-24)11-13-3-5-14(19)6-4-13/h3-8,15,17,24H,9-12H2,1-2H3,(H,21,23)/t15-,17-/m1/s1
PDB

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UniChem
US Patent
14.7n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C22H24ClN3O3/c1-29-21(14-22(27)25-28)19(13-16-7-9-18(23)10-8-16)20-11-12-24-26(20)15-17-5-3-2-4-6-17/h2-12,19,21,28H,13-15H2,1H3,(H,25,27)/t19-,21-/m1/s1
PDB

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US Patent
17.8n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C17H22ClN3O4/c1-25-16(11-17(23)20-24)14(10-12-2-4-13(18)5-3-12)15-6-7-19-21(15)8-9-22/h2-7,14,16,22,24H,8-11H2,1H3,(H,20,23)/t14-,16-/m1/s1
PDB

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UniChem
US Patent
18n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C20H29ClN4O3/c1-22-10-3-4-12-25-18(9-11-23-25)17(19(28-2)14-20(26)24-27)13-15-5-7-16(21)8-6-15/h5-9,11,17,19,22,27H,3-4,10,12-14H2,1-2H3,(H,24,26)/t17-,19-/m1/s1
PDB

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US Patent
19n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C26H32ClFN4O3/c1-35-25(17-26(33)31-34)23(16-19-4-8-21(27)9-5-19)24-12-14-30-32(24)15-3-2-13-29-18-20-6-10-22(28)11-7-20/h4-12,14,23,25,29,34H,2-3,13,15-18H2,1H3,(H,31,33)/t23-,25-/m1/s1
PDB

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UniChem
US Patent
20.4n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C16H20ClN3O3/c1-20-14(7-8-18-20)13(15(23-2)10-16(21)19-22)9-11-3-5-12(17)6-4-11/h3-8,13,15,22H,9-10H2,1-2H3,(H,19,21)/t13-,15-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
21.3n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H26ClN3O3/c1-4-26-18(12-19(24)22-25)16(11-14-5-7-15(20)8-6-14)17-9-10-21-23(17)13(2)3/h5-10,13,16,18,25H,4,11-12H2,1-3H3,(H,22,24)/t16-,18-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
24.5n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C18H24FN3O3/c1-12(2)22-16(8-9-20-22)15(17(25-3)11-18(23)21-24)10-13-4-6-14(19)7-5-13/h4-9,12,15,17,24H,10-11H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
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26n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C22H33ClN4O3/c1-26(2)13-5-4-6-14-27-20(11-12-24-27)19(21(30-3)16-22(28)25-29)15-17-7-9-18(23)10-8-17/h7-12,19,21,29H,4-6,13-16H2,1-3H3,(H,25,28)/t19-,21-/m1/s1
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28n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C21H22ClN3O3/c1-28-20(14-21(26)24-27)18(13-15-7-9-16(22)10-8-15)19-11-12-23-25(19)17-5-3-2-4-6-17/h2-12,18,20,27H,13-14H2,1H3,(H,24,26)/t18-,20-/m1/s1
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30.6n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C20H28ClN3O5/c1-27-12-16(13-28-2)24-18(8-9-22-24)17(19(29-3)11-20(25)23-26)10-14-4-6-15(21)7-5-14/h4-9,16-17,19,26H,10-13H2,1-3H3,(H,23,25)/t17-,19-/m1/s1
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31.7n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C18H24ClN3O3/c1-12(2)22-9-8-16(20-22)15(17(25-3)11-18(23)21-24)10-13-4-6-14(19)7-5-13/h4-9,12,15,17,24H,10-11H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
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33.3n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C24H28ClN3O4/c1-31-23(16-24(29)27-30)21(15-18-7-9-20(25)10-8-18)22-11-12-26-28(22)13-14-32-17-19-5-3-2-4-6-19/h2-12,21,23,30H,13-17H2,1H3,(H,27,29)/t21-,23-/m1/s1
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39.8n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C25H30ClN3O4/c1-32-24(17-25(30)28-31)22(16-19-8-10-21(26)11-9-19)23-12-13-27-29(23)14-5-15-33-18-20-6-3-2-4-7-20/h2-4,6-13,22,24,31H,5,14-18H2,1H3,(H,28,30)/t22-,24-/m1/s1
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44n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C21H22ClN3O3/c1-28-20(14-21(26)24-27)18(13-15-7-9-16(22)10-8-15)19-11-12-23-25(19)17-5-3-2-4-6-17/h2-12,18,20,27H,13-14H2,1H3,(H,24,26)/t18-,20-/m1/s1
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53n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H27N3O3/c1-13(2)22-17(9-10-20-22)16(18(25-4)12-19(23)21-24)11-15-7-5-14(3)6-8-15/h5-10,13,16,18,24H,11-12H2,1-4H3,(H,21,23)/t16-,18-/m1/s1
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118n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C17H22ClN3O3/c1-11-8-15(19-21(11)2)14(16(24-3)10-17(22)20-23)9-12-4-6-13(18)7-5-12/h4-8,14,16,23H,9-10H2,1-3H3,(H,20,22)/t14-,16-/m1/s1
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182n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H25N3O3/c1-13-3-5-14(6-4-13)11-16(18(25-2)12-19(23)21-24)17-9-10-20-22(17)15-7-8-15/h3-6,9-10,15-16,18,24H,7-8,11-12H2,1-2H3,(H,21,23)/t16-,18-/m1/s1
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207n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C19H26FN3O3/c1-12(2)23-17(7-8-21-23)15(18(26-4)11-19(24)22-25)10-14-5-6-16(20)13(3)9-14/h5-9,12,15,18,25H,10-11H2,1-4H3,(H,22,24)/t15-,18-/m1/s1
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214n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(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
Show InChI InChI=1S/C20H28ClN3O3/c1-4-11-27-19(13-20(25)23-26)17(12-15-5-7-16(21)8-6-15)18-9-10-22-24(18)14(2)3/h5-10,14,17,19,26H,4,11-13H2,1-3H3,(H,23,25)/t17-,19-/m1/s1
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246n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM506843
PNG
(US11046652, Example 5-3)
Show SMILES CC(C)CO[C@H](CC(=O)NO)[C@H](Cc1ccc(Cl)cc1)c1ccnn1C(C)C
Show InChI InChI=1S/C21H30ClN3O3/c1-14(2)13-28-20(12-21(26)24-27)18(11-16-5-7-17(22)8-6-16)19-9-10-23-25(19)15(3)4/h5-10,14-15,18,20,27H,11-13H2,1-4H3,(H,24,26)/t18-,20-/m1/s1
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299n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM506830
PNG
(US11046652, Example 3-3)
Show SMILES CO[C@H](CC(=O)NO)[C@H](Cc1ccc(F)c(C)c1)c1ccnn1C1CC1
Show InChI InChI=1S/C19H24FN3O3/c1-12-9-13(3-6-16(12)20)10-15(18(26-2)11-19(24)22-25)17-7-8-21-23(17)14-4-5-14/h3,6-9,14-15,18,25H,4-5,10-11H2,1-2H3,(H,22,24)/t15-,18-/m1/s1
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623n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM506844
PNG
(US11046652, Example 5-4)
Show SMILES CC(C)n1nccc1[C@@H](Cc1ccc(Cl)cc1)[C@@H](CC(=O)NO)OCCCF
Show InChI InChI=1S/C20H27ClFN3O3/c1-14(2)25-18(8-10-23-25)17(12-15-4-6-16(21)7-5-15)19(13-20(26)24-27)28-11-3-9-22/h4-8,10,14,17,19,27H,3,9,11-13H2,1-2H3,(H,24,26)/t17-,19-/m1/s1
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629n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
BoNT/A LC


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM506845
PNG
(US11046652, Example 5-5)
Show SMILES CC(C)n1nccc1[C@H](CCC(=O)NO)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C17H22ClN3O2/c1-12(2)21-16(9-10-19-21)14(5-8-17(22)20-23)11-13-3-6-15(18)7-4-13/h3-4,6-7,9-10,12,14,23H,5,8,11H2,1-2H3,(H,20,22)/t14-/m1/s1
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7.45E+3n/an/an/an/an/an/an/an/a



HAWAII BIOTECH, INC.

US Patent


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...


US Patent US11046652 (2021)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%