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Compile Data Set for Download or QSAR

Found 179 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' AND taxid = 441771   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
botulinum neurotoxin type A


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260295
PNG
(2-((S)-2-(2-((S)-2-((S)-2-((S)-6-amino-2-((2S,3R)-...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(O)=O
Show InChI InChI=1S/C46H77N13O13S2/c1-25(2)20-32(39(66)51-22-35(62)54-33(24-60)40(67)52-23-36(63)64)58-43(70)31(16-19-74-5)55-42(69)29(14-9-10-17-47)57-45(72)37(27(4)61)59-38(65)26(3)53-41(68)30(15-11-18-50-46(48)49)56-44(71)34(73)21-28-12-7-6-8-13-28/h6-8,12-13,25-27,29-34,37,60-61,73H,9-11,14-24,47H2,1-5H3,(H,51,66)(H,52,67)(H,53,68)(H,54,62)(H,55,69)(H,56,71)(H,57,72)(H,58,70)(H,59,65)(H,63,64)(H4,48,49,50)/t26-,27+,29-,30-,31-,32-,33-,34-,37-/m0/s1
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300n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242333
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30-,31-/m0/s1
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300n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260294
PNG
((S)-2-((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guan...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C33H55N9O8S2/c1-19(38-28(45)23(13-9-16-37-33(35)36)39-30(47)25(51)18-21-10-5-4-6-11-21)27(44)42-26(20(2)43)31(48)40-22(12-7-8-15-34)29(46)41-24(32(49)50)14-17-52-3/h4-6,10-11,19-20,22-26,43,51H,7-9,12-18,34H2,1-3H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H,42,44)(H,49,50)(H4,35,36,37)/t19-,20+,22-,23-,24-,25-,26-/m0/s1
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400n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242339
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C37H62N10O9S/c1-20(2)18-27(36(55)56)46-30(49)21(3)42-32(51)25(14-9-10-16-38)45-35(54)29(23(5)48)47-31(50)22(4)43-33(52)26(15-11-17-41-37(39)40)44-34(53)28(57)19-24-12-7-6-8-13-24/h6-8,12-13,20-23,25-29,48,57H,9-11,14-19,38H2,1-5H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,49)(H,47,50)(H,55,56)(H4,39,40,41)/t21-,22-,23+,25-,26-,27-,28-,29-/m0/s1
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700n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242337
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((S)-2-{(S)-2-[(S)-5-g...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C38H64N10O8S2/c1-22(2)20-29(37(55)56)48-35(53)28(16-19-58-5)46-34(52)26(14-9-10-17-39)45-32(50)24(4)43-31(49)23(3)44-33(51)27(15-11-18-42-38(40)41)47-36(54)30(57)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-30,57H,9-11,14-21,39H2,1-5H3,(H,43,49)(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H,55,56)(H4,40,41,42)/t23-,24-,26-,27-,28-,29-,30-/m0/s1
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700n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242336
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C41H70N10O9S2/c1-23(2)21-30(40(59)60)49-35(54)29(17-20-62-6)46-34(53)27(15-10-11-18-42)48-39(58)33(25(5)52)51-38(57)32(24(3)4)50-36(55)28(16-12-19-45-41(43)44)47-37(56)31(61)22-26-13-8-7-9-14-26/h7-9,13-14,23-25,27-33,52,61H,10-12,15-22,42H2,1-6H3,(H,46,53)(H,47,56)(H,48,58)(H,49,54)(H,50,55)(H,51,57)(H,59,60)(H4,43,44,45)/t25-,27+,28+,29+,30+,31+,32+,33+/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260296
PNG
(CHEMBL501525 | CRATKML)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C33H63N11O9S2/c1-17(2)15-24(32(52)53)43-30(50)23(11-14-55-5)41-29(49)21(9-6-7-12-34)42-31(51)25(19(4)45)44-26(46)18(3)39-28(48)22(10-8-13-38-33(36)37)40-27(47)20(35)16-54/h17-25,45,54H,6-16,34-35H2,1-5H3,(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,46)(H,52,53)(H4,36,37,38)/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242338
PNG
((S)-2-{(S)-2-[(S)-2-((2S,3R)-2-{(S)-2-[(S)-5-Guani...)
Show SMILES CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C36H59N9O9S2/c1-19(2)17-26(35(53)54)44-32(50)25(14-16-56-6)42-29(47)20(3)41-34(52)28(22(5)46)45-30(48)21(4)40-31(49)24(13-10-15-39-36(37)38)43-33(51)27(55)18-23-11-8-7-9-12-23/h7-9,11-12,19-22,24-28,46,55H,10,13-18H2,1-6H3,(H,40,49)(H,41,52)(H,42,47)(H,43,51)(H,44,50)(H,45,48)(H,53,54)(H4,37,38,39)/t20-,21-,22+,24-,25-,26-,27-,28-/m0/s1
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3.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50240902
PNG
((2E)-2-{4-[6-((E)-{[(E)-amino(imino)methyl]hydrazo...)
Show SMILES NC(=N)NN=Cc1ccc(cc1)-c1cc2ccc(C=NNC(N)=N)cc2s1
Show InChI InChI=1S/C18H18N8S/c19-17(20)25-23-9-11-1-4-13(5-2-11)16-8-14-6-3-12(7-15(14)27-16)10-24-26-18(21)22/h1-10H,(H4,19,20,25)(H4,21,22,26)
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3.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260293
PNG
((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guanidino-2...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C28H46N8O7S/c1-16(23(38)36-22(17(2)37)26(41)35-20(27(42)43)11-6-7-13-29)33-24(39)19(12-8-14-32-28(30)31)34-25(40)21(44)15-18-9-4-3-5-10-18/h3-5,9-10,16-17,19-22,37,44H,6-8,11-15,29H2,1-2H3,(H,33,39)(H,34,40)(H,35,41)(H,36,38)(H,42,43)(H4,30,31,32)/t16-,17+,19-,20-,21-,22-/m0/s1
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4.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50240901
PNG
(2-((1E,3E,5E)-6-{5-[(E)-amino(imino)methyl]-1-benz...)
Show SMILES NC(=N)c1ccc2oc(\C=C\C=C\C=C\c3cc4cc(ccc4o3)C(N)=N)cc2c1
Show InChI InChI=1S/C24H20N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h1-14H,(H3,25,26)(H3,27,28)/b2-1+,5-3+,6-4+
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6.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242334
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30+,31-/m0/s1
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8.00E+3n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260300
PNG
(6-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-(2-(4,5-dihy...)
Show SMILES C1CN=C(N1)c1cc2ccc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)cc2[nH]1
Show InChI InChI=1S/C24H22N6/c1-3-17-13-22(24-27-9-10-28-24)30-20(17)11-15(1)2-6-19-12-16-4-5-18(14-21(16)29-19)23-25-7-8-26-23/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-2+
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1.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260292
PNG
((2S,3R)-2-{(S)-2-[(S)-5-Guanidino-2-((S)-2-mercapt...)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H34N6O6S/c1-12(18(30)28-17(13(2)29)21(33)34)26-19(31)15(9-6-10-25-22(23)24)27-20(32)16(35)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-17,29,35H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,23,24,25)/t12-,13+,15-,16-,17-/m0/s1
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3.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50260291
PNG
((S)-2-[(S)-5-Guanidino-2-((S)-2-mercapto-3-phenyl-...)
Show SMILES C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](S)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C18H27N5O4S/c1-11(17(26)27)22-15(24)13(8-5-9-21-18(19)20)23-16(25)14(28)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,28H,5,8-10H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)/t11-,13-,14-/m0/s1
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6.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242311
PNG
((S)-5-Guanidino-2-((S)-2-mercapto-3-phenyl-propion...)
Show SMILES NC(N)=NCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C15H22N4O3S/c16-15(17)18-8-4-7-11(14(21)22)19-13(20)12(23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,23H,4,7-9H2,(H,19,20)(H,21,22)(H4,16,17,18)/t11-,12-/m0/s1
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PubMed
6.00E+4n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50242335
PNG
((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C39H66N8O9S2/c1-23(2)21-30(39(55)56)46-36(52)29(17-20-58-5)43-35(51)28(16-10-12-19-41)45-38(54)32(25(4)48)47-33(49)24(3)42-34(50)27(15-9-11-18-40)44-37(53)31(57)22-26-13-7-6-8-14-26/h6-8,13-14,23-25,27-32,48,57H,9-12,15-22,40-41H2,1-5H3,(H,42,50)(H,43,51)(H,44,53)(H,45,54)(H,46,52)(H,47,49)(H,55,56)/t24-,25+,27-,28-,29-,30-,31-,32-/m0/s1
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>3.00E+5n/an/an/an/an/an/an/an/a



SAIC-Frederick, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BoNT/A light chain metalloprotease activity


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


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



U.S. Army Medical Research Institute for Infectious Diseases

Curated by ChEMBL


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


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


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



U.S. Army Medical Research Institute for Infectious Diseases

Curated by ChEMBL


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


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50362898
PNG
(CHEMBL1945166)
Show SMILES Oc1c(cc(Cl)c2cccnc12)C(Nc1ccccn1)c1ccccc1
Show InChI InChI=1S/C21H16ClN3O/c22-17-13-16(21(26)20-15(17)9-6-12-24-20)19(14-7-2-1-3-8-14)25-18-10-4-5-11-23-18/h1-13,19,26H,(H,23,25)
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PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



U.S. Army Medical Research Institute for Infectious Diseases

Curated by ChEMBL


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


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50308030
PNG
(5-chloro-7-((4-ethoxyphenyl)(pyridin-3-ylamino)met...)
Show SMILES CCOc1ccc(cc1)C(Nc1cccnc1)c1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C23H20ClN3O2/c1-2-29-17-9-7-15(8-10-17)21(27-16-5-3-11-25-14-16)19-13-20(24)18-6-4-12-26-22(18)23(19)28/h3-14,21,27-28H,2H2,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50388866
PNG
(CHEMBL2062928)
Show SMILES CCC[C@H]1Cc2cc3c(c(O)cc(O)c3c(O)c2C(=O)O1)-c1c(O)cc(O)c2c(O)c3C(=O)O[C@@H](CCC)Cc3cc12
Show InChI InChI=1S/C32H30O10/c1-3-5-15-7-13-9-17-25(19(33)11-21(35)27(17)29(37)23(13)31(39)41-15)26-18-10-14-8-16(6-4-2)42-32(40)24(14)30(38)28(18)22(36)12-20(26)34/h9-12,15-16,33-38H,3-8H2,1-2H3/t15-,16-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50388866
PNG
(CHEMBL2062928)
Show SMILES CCC[C@H]1Cc2cc3c(c(O)cc(O)c3c(O)c2C(=O)O1)-c1c(O)cc(O)c2c(O)c3C(=O)O[C@@H](CCC)Cc3cc12
Show InChI InChI=1S/C32H30O10/c1-3-5-15-7-13-9-17-25(19(33)11-21(35)27(17)29(37)23(13)31(39)41-15)26-18-10-14-8-16(6-4-2)42-32(40)24(14)30(38)28(18)22(36)12-20(26)34/h9-12,15-16,33-38H,3-8H2,1-2H3/t15-,16-/m0/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50388865
PNG
(CHAETOCHROMIN A)
Show SMILES C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@@H](C)Oc3cc12
Show InChI InChI=1S/C30H26O10/c1-9-11(3)39-19-5-13-21(15(31)7-17(33)23(13)29(37)25(19)27(9)35)22-14-6-20-26(28(36)10(2)12(4)40-20)30(38)24(14)18(34)8-16(22)32/h5-12,31-34,37-38H,1-4H3/t9-,10-,11-,12-/m1/s1
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n/an/a 2.46E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50388867
PNG
(SECALONIC ACID A)
Show SMILES COC(=O)[C@]12Oc3ccc(c(O)c3C(=O)C1C(=O)C[C@@H](C)[C@@H]2O)-c1ccc2O[C@@]3([C@@H](O)[C@H](C)CC(=O)C3C(=O)c2c1O)C(=O)OC
Show InChI InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,21-22,27-28,35-36,39-40H,9-10H2,1-4H3/t11-,12-,21?,22?,27+,28+,31+,32+/m1/s1
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n/an/a 2.86E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50269745
PNG
(CHEMBL463175 | Cephalochromin | cid_160115)
Show SMILES CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12
Show InChI InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
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n/an/a 2.92E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50388868
PNG
(CHEMBL472851)
Show SMILES Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)-c1c(O)cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c12
Show InChI InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3
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n/an/a 3.15E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM38452
PNG
(MLS000050299 | N-(2,3-di-2-thienyl-6-quinoxalinyl)...)
Show SMILES O=C(Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1)N1CCOCC1
Show InChI InChI=1S/C21H18N4O2S2/c26-21(25-7-9-27-10-8-25)22-14-5-6-15-16(13-14)24-20(18-4-2-12-29-18)19(23-15)17-3-1-11-28-17/h1-6,11-13H,7-10H2,(H,22,26)
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n/an/an/an/a 1.55E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1712
PNG
(cid_9549736)
Show SMILES CSc1nnc2n(nc(C)c2n1)-c1cccc(C)c1
Show InChI InChI=1S/C13H13N5S/c1-8-5-4-6-10(7-8)18-12-11(9(2)17-18)14-13(19-3)16-15-12/h4-7H,1-3H3
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n/an/an/an/a 6.40E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50876
PNG
((3Z)-3-phenacylidene-1-phenyl-4H-quinoxalin-2-one ...)
Show SMILES O=C(Cc1nc2ccccc2n(-c2ccccc2)c1=O)c1ccccc1
Show InChI InChI=1S/C22H16N2O2/c25-21(16-9-3-1-4-10-16)15-19-22(26)24(17-11-5-2-6-12-17)20-14-8-7-13-18(20)23-19/h1-14H,15H2
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n/an/an/an/a>2.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1715
PNG
(cid_1299052)
Show SMILES O=C(NC1CC1)Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1
Show InChI InChI=1S/C20H16N4OS2/c25-20(21-12-5-6-12)22-13-7-8-14-15(11-13)24-19(17-4-2-10-27-17)18(23-14)16-3-1-9-26-16/h1-4,7-12H,5-6H2,(H2,21,22,25)
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n/an/an/an/a 1.23E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM44497
PNG
(6-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)-3,4-diphe...)
Show SMILES CCSc1nnc(o1)-c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N
Show InChI InChI=1S/C22H17N5OS2/c1-2-29-22-27-25-20(28-22)19-17(23)16-15(13-9-5-3-6-10-13)18(24-26-21(16)30-19)14-11-7-4-8-12-14/h3-12H,2,23H2,1H3
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n/an/an/an/a 6.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM44521
PNG
(2,3,6-triphenylimidazo[1,2-b][1,2,4]triazine | MLS...)
Show SMILES c1c(nc2nc(-c3ccccc3)c(nn12)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C23H16N4/c1-4-10-17(11-5-1)20-16-27-23(24-20)25-21(18-12-6-2-7-13-18)22(26-27)19-14-8-3-9-15-19/h1-16H
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n/an/an/an/a 5.80E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1718
PNG
(cid_1829912)
Show SMILES COc1ccc(OC)c(c1)-c1nc2cc3ccccc3cc2nc1-c1ccccc1
Show InChI InChI=1S/C26H20N2O2/c1-29-20-12-13-24(30-2)21(16-20)26-25(17-8-4-3-5-9-17)27-22-14-18-10-6-7-11-19(18)15-23(22)28-26/h3-16H,1-2H3
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n/an/an/an/a 1.79E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50999
PNG
(3-(1,3-benzodioxol-5-yl)-2-methylsulfonyl-5-phenyl...)
Show SMILES CS(=O)(=O)N1N=C(CC1c1ccc2OCOc2c1)c1ccccc1
Show InChI InChI=1S/C17H16N2O4S/c1-24(20,21)19-15(10-14(18-19)12-5-3-2-4-6-12)13-7-8-16-17(9-13)23-11-22-16/h2-9,15H,10-11H2,1H3
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NMMLSC

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University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1735
PNG
(cid_6166749)
Show SMILES Cn1c2ccccc2nc(\C=C\c2ccccc2)c1=O
Show InChI InChI=1S/C17H14N2O/c1-19-16-10-6-5-9-14(16)18-15(17(19)20)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
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NMMLSC

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University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1775
PNG
(cid_12006136)
Show SMILES CCOCCSc1nc2\C(CCc2c(-c2cccs2)c1C#N)=C/c1cccs1
Show InChI InChI=1S/C22H20N2OS3/c1-2-25-9-12-28-22-18(14-23)20(19-6-4-11-27-19)17-8-7-15(21(17)24-22)13-16-5-3-10-26-16/h3-6,10-11,13H,2,7-9,12H2,1H3/b15-13-
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n/an/an/an/a 6.40E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


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University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM50282
PNG
(MLS000418506 | N-(2-phenazinyl)benzamide | N-phena...)
Show SMILES O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccccc1
Show InChI InChI=1S/C19H13N3O/c23-19(13-6-2-1-3-7-13)20-14-10-11-17-18(12-14)22-16-9-5-4-8-15(16)21-17/h1-12H,(H,20,23)
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM1795
PNG
(cid_4092145)
Show SMILES CCS(=O)(=O)N1N=C(CC1c1ccccc1)c1cccc(NS(C)(=O)=O)c1
Show InChI InChI=1S/C18H21N3O4S2/c1-3-27(24,25)21-18(14-8-5-4-6-9-14)13-17(19-21)15-10-7-11-16(12-15)20-26(2,22)23/h4-12,18,20H,3,13H2,1-2H3
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM3588
PNG
(cid_2817441)
Show SMILES Clc1c2oc3ccccc3nc2c2ccccc2c1=O
Show InChI InChI=1S/C16H8ClNO2/c17-13-15(19)10-6-2-1-5-9(10)14-16(13)20-12-8-4-3-7-11(12)18-14/h1-8H
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n/an/an/an/a 1.24E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM72525
PNG
(1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-...)
Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1nc(C)c(s1)C(C)=O)c1cccs1
Show InChI InChI=1S/C21H21N3O3S2/c1-12-20(13(2)25)29-21(22-12)24-16(11-15(23-24)19-6-5-9-28-19)14-7-8-17(26-3)18(10-14)27-4/h5-10,16H,11H2,1-4H3
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n/an/an/an/a 4.80E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM51248
PNG
(6-(3-Nitro-phenyl)-2,3-diphenyl-imidazo[1,2-b][1,2...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cn2nc(-c3ccccc3)c(nc2n1)-c1ccccc1
Show InChI InChI=1S/C23H15N5O2/c29-28(30)19-13-7-12-18(14-19)20-15-27-23(24-20)25-21(16-8-3-1-4-9-16)22(26-27)17-10-5-2-6-11-17/h1-15H
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM72686
PNG
(3-(1H-benzimidazol-2-ylamino)-1-isoindolone | 3-(1...)
Show SMILES O=C1N=C(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1S/C15H10N4O/c20-14-10-6-2-1-5-9(10)13(18-14)19-15-16-11-7-3-4-8-12(11)17-15/h1-8H,(H2,16,17,18,19,20)
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM31372
PNG
(3-(2-furanyl)-5-(4-nitrophenyl)-2-phenyl-3,4-dihyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1
Show InChI InChI=1S/C19H15N3O3/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-12,18H,13H2
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n/an/an/an/a 2.60E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM61118
PNG
(1-(2-Methoxy-phenyl)-3-(4-nitro-phenyl)-5-phenyl-4...)
Show SMILES COc1ccccc1[N+]1=N[C-](CC1c1ccccc1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C22H19N3O3/c1-28-22-10-6-5-9-20(22)24-21(17-7-3-2-4-8-17)15-19(23-24)16-11-13-18(14-12-16)25(26)27/h2-14,21H,15H2,1H3
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n/an/an/an/a 1.70E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM3645
PNG
(cid_3095057)
Show SMILES [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N5O7/c17-9(13-8-4-12-11(19)14-10(8)18)5-1-6(15(20)21)3-7(2-5)16(22)23/h1-4H,(H,13,17)(H2,12,14,18,19)
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM53136
PNG
((9-amino-7-ethoxy-acridin-3-yl)-p-anisyl-amine | 7...)
Show SMILES CCOc1ccc2nc3cc(NCc4ccc(OC)cc4)ccc3c(N)c2c1
Show InChI InChI=1S/C23H23N3O2/c1-3-28-18-9-11-21-20(13-18)23(24)19-10-6-16(12-22(19)26-21)25-14-15-4-7-17(27-2)8-5-15/h4-13,25H,3,14H2,1-2H3,(H2,24,26)
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM72525
PNG
(1-[2-[3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-...)
Show SMILES COc1ccc(cc1OC)C1CC(=NN1c1nc(C)c(s1)C(C)=O)c1cccs1
Show InChI InChI=1S/C21H21N3O3S2/c1-12-20(13(2)25)29-21(22-12)24-16(11-15(23-24)19-6-5-9-28-19)14-7-8-17(26-3)18(10-14)27-4/h5-10,16H,11H2,1-4H3
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n/an/an/an/a 7.90E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM38452
PNG
(MLS000050299 | N-(2,3-di-2-thienyl-6-quinoxalinyl)...)
Show SMILES O=C(Nc1ccc2nc(-c3cccs3)c(nc2c1)-c1cccs1)N1CCOCC1
Show InChI InChI=1S/C21H18N4O2S2/c26-21(25-7-9-27-10-8-25)22-14-5-6-15-16(13-14)24-20(18-4-2-12-29-18)19(23-15)17-3-1-11-28-17/h1-6,11-13H,7-10H2,(H,22,26)
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

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


(Clostridium botulinum (strain Hall / ATCC 3502 / N...)
BDBM88692
PNG
(3-(2-chlorophenyl)-N-[(1,2-dimethyl-5-indolyl)meth...)
Show SMILES Cc1cc2cc(CNC(=O)c3c(C)onc3-c3ccccc3Cl)ccc2n1C
Show InChI InChI=1S/C22H20ClN3O2/c1-13-10-16-11-15(8-9-19(16)26(13)3)12-24-22(27)20-14(2)28-25-21(20)17-6-4-5-7-18(17)23/h4-11H,12H2,1-3H3,(H,24,27)
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n/an/an/an/a 4.20E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1 R03 MH093184-01A1 Project Title: High-throughput multiplex microsphere screening for tox...


PubChem Bioassay (2012)

More data for this
Ligand-Target Pair
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