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Compile Data Set for Download or QSAR

Found 72 hits of ph data 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


(Clostridium botulinum)
BDBM23296
PNG
((2S,5R,7S,9R,14R,15R,16S)-14-[(1R)-4-({2-[(7-chlor...)
Show SMILES C[C@H](CCCNCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O
Show InChI InChI=1S/C41H58ClN3O6/c1-24(8-7-16-43-18-19-45-35-14-17-44-36-22-29(42)9-10-31(35)36)32-11-12-33-39-34(23-38(41(32,33)6)51-27(4)48)40(5)15-13-30(49-25(2)46)20-28(40)21-37(39)50-26(3)47/h9-10,14,17,22,24,28,30,32-34,37-39,43H,7-8,11-13,15-16,18-21,23H2,1-6H3,(H,44,45)/t24-,28+,30-,32-,33?,34?,37-,38+,39?,40+,41-/m1/s1
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n/an/a 1.00E+4n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM24727
PNG
(4-Aminoquinoline, 17 | [2-(adamantan-1-yl)ethyl]({...)
Show SMILES Clc1ccc2c(NCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1
Show InChI InChI=1S/C23H30ClN3/c24-19-1-2-20-21(3-5-26-22(20)12-19)27-8-7-25-6-4-23-13-16-9-17(14-23)11-18(10-16)15-23/h1-3,5,12,16-18,25H,4,6-11,13-15H2,(H,26,27)
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UniVersity of Belgrade



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 51: 4388-91 (2008)


Article DOI: 10.1021/jm800737y
BindingDB Entry DOI: 10.7270/Q2CF9ND5
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23298
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 3 ...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)NCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28-,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1
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n/an/a 7.00E+3n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23299
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 4 ...)
Show SMILES Clc1ccc2c(NCCCN(CCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
Show InChI InChI=1S/C36H36Cl3N7/c37-25-4-7-28-31(10-16-43-34(28)22-25)40-13-1-19-46(20-2-14-41-32-11-17-44-35-23-26(38)5-8-29(32)35)21-3-15-42-33-12-18-45-36-24-27(39)6-9-30(33)36/h4-12,16-18,22-24H,1-3,13-15,19-21H2,(H,40,43)(H,41,44)(H,42,45)
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n/an/a 3.20E+3n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23300
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 5 ...)
Show SMILES Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23301
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 6 ...)
Show SMILES NCCNc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C11H12ClN3/c12-8-1-2-9-10(15-6-4-13)3-5-14-11(9)7-8/h1-3,5,7H,4,6,13H2,(H,14,15)
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23302
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 7 ...)
Show SMILES NCCCNc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C12H14ClN3/c13-9-2-3-10-11(15-6-1-5-14)4-7-16-12(10)8-9/h2-4,7-8H,1,5-6,14H2,(H,15,16)
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23303
PNG
(methyl (4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9,16-tr...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O
Show InChI InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17-,21+,22-,23-,24?,25?,26-,27+,29?,30+,31-/m1/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23304
PNG
(bis(acetyloxy)-3-aminocholan-24-oate | bis(acetylo...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C29H47NO6/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(29(21,22)5)36-18(3)32)28(4)12-11-20(30)13-19(28)14-24(27)35-17(2)31/h16,19-25,27H,7-15,30H2,1-6H3/t16-,19+,20-,21-,22?,23?,24-,25+,27?,28+,29-/m1/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23305
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 10...)
Show SMILES COC(=O)CCC(C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)OCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C40H55ClN2O7/c1-23(7-12-37(46)47-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)45)39(4)15-13-28(19-26(39)20-35(38)49-24(2)44)48-18-17-43-33-14-16-42-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38H,7,10-13,15,17-20,22H2,1-6H3,(H,42,43)/t23?,26-,28+,30+,31?,32?,35+,36-,38?,39-,40+/m0/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23306
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 11...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)OCCNCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C42H60ClN3O7/c1-25(7-12-39(49)50-6)32-10-11-33-40-34(24-38(42(32,33)5)53-27(3)48)41(4)15-13-30(21-28(41)22-37(40)52-26(2)47)51-20-19-44-17-18-46-35-14-16-45-36-23-29(43)8-9-31(35)36/h8-9,14,16,23,25,28,30,32-34,37-38,40,44H,7,10-13,15,17-22,24H2,1-6H3,(H,45,46)/t25-,28+,30-,32-,33?,34?,37-,38+,40?,41+,42-/m1/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23296
PNG
((2S,5R,7S,9R,14R,15R,16S)-14-[(1R)-4-({2-[(7-chlor...)
Show SMILES C[C@H](CCCNCCNc1ccnc2cc(Cl)ccc12)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O
Show InChI InChI=1S/C41H58ClN3O6/c1-24(8-7-16-43-18-19-45-35-14-17-44-36-22-29(42)9-10-31(35)36)32-11-12-33-39-34(23-38(41(32,33)6)51-27(4)48)40(5)15-13-30(49-25(2)46)20-28(40)21-37(39)50-26(3)47/h9-10,14,17,22,24,28,30,32-34,37-39,43H,7-8,11-13,15-16,18-21,23H2,1-6H3,(H,44,45)/t24-,28+,30-,32-,33?,34?,37-,38+,39?,40+,41-/m1/s1
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n/an/a 1.00E+4n/an/an/an/a7.337



UniVersity of Belgrade



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 51: 4388-91 (2008)


Article DOI: 10.1021/jm800737y
BindingDB Entry DOI: 10.7270/Q2CF9ND5
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23297
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 2 ...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)NCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28+,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1
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n/an/a 1.70E+4n/an/an/an/a7.337



UniVersity of Belgrade



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 51: 4388-91 (2008)


Article DOI: 10.1021/jm800737y
BindingDB Entry DOI: 10.7270/Q2CF9ND5
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23298
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 3 ...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)NCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28-,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1
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UniVersity of Belgrade



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 51: 4388-91 (2008)


Article DOI: 10.1021/jm800737y
BindingDB Entry DOI: 10.7270/Q2CF9ND5
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM24724
PNG
((adamantan-1-ylmethyl)({3-[(7-chloroquinolin-4-yl)...)
Show SMILES Clc1ccc2c(NCCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
Show InChI InChI=1S/C23H30ClN3/c24-19-2-3-20-21(4-7-27-22(20)11-19)26-6-1-5-25-15-23-12-16-8-17(13-23)10-18(9-16)14-23/h2-4,7,11,16-18,25H,1,5-6,8-10,12-15H2,(H,26,27)
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n/an/a 3.20E+4n/an/an/an/a7.337



UniVersity of Belgrade



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 51: 4388-91 (2008)


Article DOI: 10.1021/jm800737y
BindingDB Entry DOI: 10.7270/Q2CF9ND5
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM24725
PNG
((adamantan-1-ylmethyl)({2-[(7-chloroquinolin-4-yl)...)
Show SMILES Clc1ccc2c(NCCNCC34CC5CC(CC(C5)C3)C4)ccnc2c1
Show InChI InChI=1S/C22H28ClN3/c23-18-1-2-19-20(3-4-25-21(19)10-18)26-6-5-24-14-22-11-15-7-16(12-22)9-17(8-15)13-22/h1-4,10,15-17,24H,5-9,11-14H2,(H,25,26)
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n/an/a 1.89E+4n/an/an/an/a7.337



UniVersity of Belgrade



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 51: 4388-91 (2008)


Article DOI: 10.1021/jm800737y
BindingDB Entry DOI: 10.7270/Q2CF9ND5
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM24726
PNG
(4-Aminoquinoline, 18 | [2-(adamantan-1-yl)ethyl]({...)
Show SMILES Clc1ccc2c(NCCCNCCC34CC5CC(CC(C5)C3)C4)ccnc2c1
Show InChI InChI=1S/C24H32ClN3/c25-20-2-3-21-22(4-8-28-23(21)13-20)27-7-1-6-26-9-5-24-14-17-10-18(15-24)12-19(11-17)16-24/h2-4,8,13,17-19,26H,1,5-7,9-12,14-16H2,(H,27,28)
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UniVersity of Belgrade



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 51: 4388-91 (2008)


Article DOI: 10.1021/jm800737y
BindingDB Entry DOI: 10.7270/Q2CF9ND5
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23297
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 2 ...)
Show SMILES COC(=O)CC[C@@H](C)[C@H]1CCC2C3[C@@H](C[C@@H]4C[C@H](CC[C@]4(C)C3C[C@H](OC(C)=O)[C@]12C)NCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28+,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1
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n/an/a 1.70E+4n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...


J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23278
PNG
(6-chloro-N-hydroxynaphthalene-2-carboxamide | hydr...)
Show SMILES ONC(=O)c1ccc2cc(Cl)ccc2c1
Show InChI InChI=1S/C11H8ClNO2/c12-10-4-3-7-5-9(11(14)13-15)2-1-8(7)6-10/h1-6,15H,(H,13,14)
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n/an/a 2.10E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23279
PNG
(6-bromo-N-hydroxynaphthalene-2-carboxamide | hydro...)
Show SMILES ONC(=O)c1ccc2cc(Br)ccc2c1
Show InChI InChI=1S/C11H8BrNO2/c12-10-4-3-7-5-9(11(14)13-15)2-1-8(7)6-10/h1-6,15H,(H,13,14)
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n/an/a 7.10E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23280
PNG
(6-chloro-N-hydroxy-1H-indene-2-carboxamide | hydro...)
Show SMILES ONC(=O)C1=Cc2ccc(Cl)cc2C1
Show InChI InChI=1S/C10H8ClNO2/c11-9-2-1-6-3-8(10(13)12-14)4-7(6)5-9/h1-3,5,14H,4H2,(H,12,13)
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n/an/a 4.10E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23281
PNG
(6-chloro-N-hydroxy-1-benzothiophene-2-carboxamide ...)
Show SMILES ONC(=O)c1cc2ccc(Cl)cc2s1
Show InChI InChI=1S/C9H6ClNO2S/c10-6-2-1-5-3-8(9(12)11-13)14-7(5)4-6/h1-4,13H,(H,11,12)
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n/an/a 4.50E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23282
PNG
(6-chloro-N-hydroxy-1H-indole-2-carboxamide | hydro...)
Show SMILES ONC(=O)c1cc2ccc(Cl)cc2[nH]1
Show InChI InChI=1S/C9H7ClN2O2/c10-6-2-1-5-3-8(9(13)12-14)11-7(5)4-6/h1-4,11,14H,(H,12,13)
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n/an/an/an/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23283
PNG
(6-chloro-N-hydroxy-1-methyl-1H-indole-2-carboxamid...)
Show SMILES Cn1c(cc2ccc(Cl)cc12)C(=O)NO
Show InChI InChI=1S/C10H9ClN2O2/c1-13-8-5-7(11)3-2-6(8)4-9(13)10(14)12-15/h2-5,15H,1H3,(H,12,14)
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n/an/a 3.80E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23284
PNG
((2E)-3-(4-chloro-2-fluorophenyl)-N-hydroxyprop-2-e...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1F
Show InChI InChI=1S/C9H7ClFNO2/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 4.40E+3n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23286
PNG
((2E)-3-(4-chloro-2-methoxyphenyl)-N-hydroxyprop-2-...)
Show SMILES COc1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C10H10ClNO3/c1-15-9-6-8(11)4-2-7(9)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+
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n/an/a 9.00E+3n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23287
PNG
((2E)-3-[4-chloro-2-(methylsulfanyl)phenyl]-N-hydro...)
Show SMILES CSc1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C10H10ClNO2S/c1-15-9-6-8(11)4-2-7(9)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+
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n/an/a 5.10E+3n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23288
PNG
((2E)-3-(2-amino-4-chlorophenyl)-N-hydroxyprop-2-en...)
Show SMILES Nc1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C9H9ClN2O2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,11H2,(H,12,13)/b4-2+
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n/an/a 2.50E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23291
PNG
((2E)-3-(4-chloro-2-hydroxyphenyl)-N-hydroxyprop-2-...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1O
Show InChI InChI=1S/C9H8ClNO3/c10-7-3-1-6(8(12)5-7)2-4-9(13)11-14/h1-5,12,14H,(H,11,13)/b4-2+
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n/an/a 1.30E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23292
PNG
((2E)-3-(4-chloro-2-nitrophenyl)-N-hydroxyprop-2-en...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1[N+]([O-])=O
Show InChI InChI=1S/C9H7ClN2O4/c10-7-3-1-6(2-4-9(13)11-14)8(5-7)12(15)16/h1-5,14H,(H,11,13)/b4-2+
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n/an/a 2.00E+3n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23293
PNG
((2E)-3-(4-chloro-2-methanesulfonylphenyl)-N-hydrox...)
Show SMILES CS(=O)(=O)c1cc(Cl)ccc1\C=C\C(=O)NO
Show InChI InChI=1S/C10H10ClNO4S/c1-17(15,16)9-6-8(11)4-2-7(9)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+
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n/an/a 1.70E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23294
PNG
((2E)-3-(4-chloro-2-cyanophenyl)-N-hydroxyprop-2-en...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1C#N
Show InChI InChI=1S/C10H7ClN2O2/c11-9-3-1-7(8(5-9)6-12)2-4-10(14)13-15/h1-5,15H,(H,13,14)/b4-2+
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n/an/a 1.20E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23295
PNG
((2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide | ...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
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n/an/a 1.50E+4n/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...


Bioorg Med Chem Lett 17: 6463-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.103
BindingDB Entry DOI: 10.7270/Q20G3HFM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23259
PNG
(1-({[({[3-fluoro-5-(trifluoromethyl)phenyl]methyl}...)
Show SMILES Oc1ccc(CCNC(=O)CN(CC(=O)NCc2cc(F)cc(c2)C(F)(F)F)C(=O)Cn2c(cc3ccccc23)C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2ccc(O)cc2)CC(=O)NCc2cc(F)cc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C68H66F8N10O10/c69-49-27-43(25-47(31-49)67(71,72)73)33-79-61(91)37-83(35-59(89)77-23-21-41-13-17-51(87)18-14-41)63(93)39-85-55-11-5-1-7-45(55)29-57(85)65(95)81-53-9-3-4-10-54(53)82-66(96)58-30-46-8-2-6-12-56(46)86(58)40-64(94)84(36-60(90)78-24-22-42-15-19-52(88)20-16-42)38-62(92)80-34-44-26-48(68(74,75)76)32-50(70)28-44/h1-2,5-8,11-20,25-32,53-54,87-88H,3-4,9-10,21-24,33-40H2,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,95)(H,82,96)/t53-,54-/m0/s1
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n/an/a 1.43E+4n/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...


Proc Natl Acad Sci U S A 104: 2602-7 (2007)


Article DOI: 10.1073/pnas.0611213104
BindingDB Entry DOI: 10.7270/Q28050WN
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23260
PNG
(1-{[({[2-(4-methoxyphenyl)ethyl]carbamoyl}methyl)(...)
Show SMILES COc1ccc(CCNC(=O)CN(CC(=O)NC2CC2c2ccccc2)C(=O)Cn2c(cc3ccccc23)C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2ccc(OC)cc2)CC(=O)NC2CC2c2ccccc2)cc1
Show InChI InChI=1S/C72H78N10O10/c1-91-53-29-25-47(26-30-53)33-35-73-65(83)41-79(43-67(85)75-59-39-55(59)49-15-5-3-6-16-49)69(87)45-81-61-23-13-9-19-51(61)37-63(81)71(89)77-57-21-11-12-22-58(57)78-72(90)64-38-52-20-10-14-24-62(52)82(64)46-70(88)80(42-66(84)74-36-34-48-27-31-54(92-2)32-28-48)44-68(86)76-60-40-56(60)50-17-7-4-8-18-50/h3-10,13-20,23-32,37-38,55-60H,11-12,21-22,33-36,39-46H2,1-2H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,89)(H,78,90)/t55?,56?,57-,58-,59?,60?/m0/s1
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n/an/a 7.60E+3n/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...


Proc Natl Acad Sci U S A 104: 2602-7 (2007)


Article DOI: 10.1073/pnas.0611213104
BindingDB Entry DOI: 10.7270/Q28050WN
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23261
PNG
(1-{[({[2-(3-methoxyphenyl)ethyl]carbamoyl}methyl)[...)
Show SMILES COc1cccc(CCNC(=O)CN(CC(=O)NC2CCCc3ccccc23)C(=O)Cn2c(cc3ccccc23)C(=O)N[C@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2CC(=O)N(CC(=O)NCCc2cccc(OC)c2)CC(=O)NC2CCCc3ccccc23)c1
Show InChI InChI=1S/C74H82N10O10/c1-93-55-25-13-17-49(39-55)35-37-75-67(85)43-81(45-69(87)77-59-31-15-23-51-19-3-7-27-57(51)59)71(89)47-83-63-33-11-5-21-53(63)41-65(83)73(91)79-61-29-9-10-30-62(61)80-74(92)66-42-54-22-6-12-34-64(54)84(66)48-72(90)82(44-68(86)76-38-36-50-18-14-26-56(40-50)94-2)46-70(88)78-60-32-16-24-52-20-4-8-28-58(52)60/h3-8,11-14,17-22,25-28,33-34,39-42,59-62H,9-10,15-16,23-24,29-32,35-38,43-48H2,1-2H3,(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,91)(H,80,92)/t59?,60?,61-,62-/m0/s1
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n/an/a 1.91E+4n/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...


Proc Natl Acad Sci U S A 104: 2602-7 (2007)


Article DOI: 10.1073/pnas.0611213104
BindingDB Entry DOI: 10.7270/Q28050WN
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23262
PNG
(BDIS-A4B11C7 | methyl 10-({6-[(4-{[(tert-butoxy)ca...)
Show SMILES COC(=O)c1cc2c3CCN(C(=O)c4nc5ccc(NC(=O)c6cc(NC(=O)OC(C)(C)C)cs6)cc5o4)c3ccc2[nH]1
Show InChI InChI=1S/C30H27N5O7S/c1-30(2,3)42-29(39)32-16-12-24(43-14-16)25(36)31-15-5-6-20-23(11-15)41-26(34-20)27(37)35-10-9-17-18-13-21(28(38)40-4)33-19(18)7-8-22(17)35/h5-8,11-14,33H,9-10H2,1-4H3,(H,31,36)(H,32,39)
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n/an/a 4.62E+4n/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...


Proc Natl Acad Sci U S A 104: 2602-7 (2007)


Article DOI: 10.1073/pnas.0611213104
BindingDB Entry DOI: 10.7270/Q28050WN
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23263
PNG
((3R,4R)-3-N-(diphenylmethyl)-1-{[4-(4-{[(3S,4S)-3-...)
Show SMILES O=C(NCCc1ccccc1)[C@H]1CN(C[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C68H64N6O6/c75-63(69-41-39-47-19-7-1-8-20-47)57-43-73(45-59(57)65(77)71-61(51-23-11-3-12-24-51)52-25-13-4-14-26-52)67(79)55-35-31-49(32-36-55)50-33-37-56(38-34-50)68(80)74-44-58(64(76)70-42-40-48-21-9-2-10-22-48)60(46-74)66(78)72-62(53-27-15-5-16-28-53)54-29-17-6-18-30-54/h1-38,57-62H,39-46H2,(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t57-,58+,59-,60+
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n/an/a 5.42E+4n/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...


Proc Natl Acad Sci U S A 104: 2602-7 (2007)


Article DOI: 10.1073/pnas.0611213104
BindingDB Entry DOI: 10.7270/Q28050WN
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23264
PNG
((3R,4R)-3-N-benzyl-1-{[4-(4-{[(3S,4S)-3-(benzylcar...)
Show SMILES O=C(NCc1ccccc1)[C@H]1CN(C[C@@H]1C(=O)NC1C[C@@H]1c1ccccc1)C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)NC1C[C@H]1c1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C58H56N6O6/c65-53(59-31-37-13-5-1-6-14-37)47-33-63(35-49(47)55(67)61-51-29-45(51)41-17-9-3-10-18-41)57(69)43-25-21-39(22-26-43)40-23-27-44(28-24-40)58(70)64-34-48(54(66)60-32-38-15-7-2-8-16-38)50(36-64)56(68)62-52-30-46(52)42-19-11-4-12-20-42/h1-28,45-52H,29-36H2,(H,59,65)(H,60,66)(H,61,67)(H,62,68)/t45-,46+,47+,48-,49+,50-,51?,52?
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n/an/a 9.12E+4n/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...


Proc Natl Acad Sci U S A 104: 2602-7 (2007)


Article DOI: 10.1073/pnas.0611213104
BindingDB Entry DOI: 10.7270/Q28050WN
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23265
PNG
(6-ethyl-1-[(4-methylphenyl)methyl]-4-[(2E)-3-pheny...)
Show SMILES CCC1CN(CC(=O)N1Cc1ccc(C)cc1)C(=O)C=Cc1ccccc1
Show InChI InChI=1S/C23H26N2O2/c1-3-21-16-24(22(26)14-13-19-7-5-4-6-8-19)17-23(27)25(21)15-20-11-9-18(2)10-12-20/h4-14,21H,3,15-17H2,1-2H3
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n/an/a 1.25E+4n/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...


Proc Natl Acad Sci U S A 104: 2602-7 (2007)


Article DOI: 10.1073/pnas.0611213104
BindingDB Entry DOI: 10.7270/Q28050WN
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23266
PNG
((2E)-3-(4-cyanophenyl)-N-hydroxyprop-2-enamide | C...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)C#N
Show InChI InChI=1S/C10H8N2O2/c11-7-9-3-1-8(2-4-9)5-6-10(13)12-14/h1-6,14H,(H,12,13)/b6-5+
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n/an/a 6.10E+4n/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...


Org Lett 8: 1729-32 (2006)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23267
PNG
((2E)-3-(4-bromophenyl)-N-hydroxyprop-2-enamide | C...)
Show SMILES ONC(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C9H8BrNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
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n/an/a 4.00E+4n/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...


Org Lett 8: 1729-32 (2006)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23268
PNG
((2E)-3-(4-fluorophenyl)-N-hydroxyprop-2-enamide | ...)
Show SMILES ONC(=O)\C=C\c1ccc(F)cc1
Show InChI InChI=1S/C9H8FNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+
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n/an/a 5.40E+4n/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...


Org Lett 8: 1729-32 (2006)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23269
PNG
((2E)-N-hydroxy-3-(4-methoxyphenyl)prop-2-enamide |...)
Show SMILES COc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C10H11NO3/c1-14-9-5-2-8(3-6-9)4-7-10(12)11-13/h2-7,13H,1H3,(H,11,12)/b7-4+
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n/an/a 7.90E+4n/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...


Org Lett 8: 1729-32 (2006)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23270
PNG
((2E)-3-(4-tert-butylphenyl)-N-hydroxyprop-2-enamid...)
Show SMILES CC(C)(C)c1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C13H17NO2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(15)14-16/h4-9,16H,1-3H3,(H,14,15)/b9-6+
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n/an/a>1.00E+5n/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...


Org Lett 8: 1729-32 (2006)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
Botulinum Neurotoxin Type A


(Clostridium botulinum)
BDBM23271
PNG
((2E)-N-hydroxy-3-(4-methylphenyl)prop-2-enamide | ...)
Show SMILES Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C10H11NO2/c1-8-2-4-9(5-3-8)6-7-10(12)11-13/h2-7,13H,1H3,(H,11,12)/b7-6+
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n/an/a 8.70E+4n/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...


Org Lett 8: 1729-32 (2006)


Article DOI: 10.1021/ol0603211
BindingDB Entry DOI: 10.7270/Q247484W
More data for this
Ligand-Target Pair
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