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Compile Data Set for Download or QSAR

Found 598 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' AND taxid = 1491   
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)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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12n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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26n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50429171
PNG
(CHEMBL2336714)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM50429170
PNG
(CHEMBL2336715)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Br)cc1
Show InChI InChI=1S/C18H22BrNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)
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27n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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39n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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46n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50447108
PNG
(CHEMBL3112881)
Show SMILES ONC(=O)\C=C\c1sc2cc(F)ccc2c1Cl
Show InChI InChI=1S/C11H7ClFNO2S/c12-11-7-2-1-6(13)5-9(7)17-8(11)3-4-10(15)14-16/h1-5,16H,(H,14,15)/b4-3+
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77n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50447108
PNG
(CHEMBL3112881)
Show SMILES ONC(=O)\C=C\c1sc2cc(F)ccc2c1Cl
Show InChI InChI=1S/C11H7ClFNO2S/c12-11-7-2-1-6(13)5-9(7)17-8(11)3-4-10(15)14-16/h1-5,16H,(H,14,15)/b4-3+
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77n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


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



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50429172
PNG
(CHEMBL2336713)
Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2
Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)
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130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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157n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50429169
PNG
(CHEMBL2336719)
Show SMILES OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C11H13Cl2NO3/c12-8-1-2-9(10(13)6-8)7(3-4-15)5-11(16)14-17/h1-2,6-7,15,17H,3-5H2,(H,14,16)/t7-/m1/s1
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160n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM50129806
PNG
(CHEMBL3627987)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
Show InChI InChI=1/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/s2
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162n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


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


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



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50013676
PNG
(CHEMBL3264511)
Show SMILES C[C@H](CCCNCCCCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C58H82Cl2N6O4/c1-38(15-14-27-61-26-10-6-7-12-29-63-50-23-31-65-52-35-42(59)16-18-45(50)52)47-20-21-48-56-49(37-55(58(47,48)5)70-40(3)68)57(4)25-22-44(33-41(57)34-54(56)69-39(2)67)62-28-11-8-9-13-30-64-51-24-32-66-53-36-43(60)17-19-46(51)53/h16-19,23-24,31-32,35-36,38,41,44,47-49,54-56,61-62H,6-15,20-22,25-30,33-34,37H2,1-5H3,(H,63,65)(H,64,66)/t38-,41+,44-,47-,48+,49+,54-,55+,56+,57+,58-/m1/s1
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285n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS ...


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


(Clostridium botulinum)
BDBM50013678
PNG
(CHEMBL3264513)
Show SMILES C[C@H](CCCNCCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C56H78Cl2N6O4/c1-36(13-12-25-59-24-10-11-28-62-49-22-30-64-51-34-41(58)15-17-44(49)51)45-18-19-46-54-47(35-53(56(45,46)5)68-38(3)66)55(4)23-20-42(31-39(55)32-52(54)67-37(2)65)60-26-8-6-7-9-27-61-48-21-29-63-50-33-40(57)14-16-43(48)50/h14-17,21-22,29-30,33-34,36,39,42,45-47,52-54,59-60H,6-13,18-20,23-28,31-32,35H2,1-5H3,(H,61,63)(H,62,64)/t36-,39+,42-,45-,46+,47+,52-,53+,54+,55+,56-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50013674
PNG
(CHEMBL3264510)
Show SMILES C[C@H](CCCNCCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)NCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C54H74Cl2N6O4/c1-34(11-10-23-57-22-6-7-25-59-46-19-27-61-48-31-38(55)12-14-41(46)48)43-16-17-44-52-45(33-51(54(43,44)5)66-36(3)64)53(4)21-18-40(29-37(53)30-50(52)65-35(2)63)58-24-8-9-26-60-47-20-28-62-49-32-39(56)13-15-42(47)49/h12-15,19-20,27-28,31-32,34,37,40,43-45,50-52,57-58H,6-11,16-18,21-26,29-30,33H2,1-5H3,(H,59,61)(H,60,62)/t34-,37+,40+,43-,44+,45+,50-,51+,52+,53+,54-/m1/s1
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300n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50384950
PNG
(CHEMBL2037386)
Show SMILES Clc1ccc2c(NCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C42H40Cl2N6S/c43-33-11-13-35-37(17-23-49-39(35)25-33)47-21-1-19-45-27-29-3-7-31(8-4-29)41-15-16-42(51-41)32-9-5-30(6-10-32)28-46-20-2-22-48-38-18-24-50-40-26-34(44)12-14-36(38)40/h3-18,23-26,45-46H,1-2,19-22,27-28H2,(H,47,49)(H,48,50)
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302n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50384950
PNG
(CHEMBL2037386)
Show SMILES Clc1ccc2c(NCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C42H40Cl2N6S/c43-33-11-13-35-37(17-23-49-39(35)25-33)47-21-1-19-45-27-29-3-7-31(8-4-29)41-15-16-42(51-41)32-9-5-30(6-10-32)28-46-20-2-22-48-38-18-24-50-40-26-34(44)12-14-36(38)40/h3-18,23-26,45-46H,1-2,19-22,27-28H2,(H,47,49)(H,48,50)
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302n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


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


(Clostridium botulinum)
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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330n/an/an/an/an/an/an/an/a



Microbiotix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum botulinum neurotoxin type A light chain


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


(Clostridium botulinum)
BDBM50013672
PNG
(CHEMBL3264508)
Show SMILES C[C@H](CCCNCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)NCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C50H66Cl2N6O4/c1-30(7-6-18-53-21-22-57-42-15-19-55-44-27-34(51)8-10-37(42)44)39-12-13-40-48-41(29-47(50(39,40)5)62-32(3)60)49(4)17-14-36(25-33(49)26-46(48)61-31(2)59)54-23-24-58-43-16-20-56-45-28-35(52)9-11-38(43)45/h8-11,15-16,19-20,27-28,30,33,36,39-41,46-48,53-54H,6-7,12-14,17-18,21-26,29H2,1-5H3,(H,55,57)(H,56,58)/t30-,33+,36?,39-,40+,41+,46-,47+,48+,49+,50-/m1/s1
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341n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50013675
PNG
(CHEMBL3259867)
Show SMILES C[C@H](CCCNCCCCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O
Show InChI InChI=1S/C58H82Cl2N6O4/c1-38(15-14-27-61-26-10-6-7-12-29-63-50-23-31-65-52-35-42(59)16-18-45(50)52)47-20-21-48-56-49(37-55(58(47,48)5)70-40(3)68)57(4)25-22-44(33-41(57)34-54(56)69-39(2)67)62-28-11-8-9-13-30-64-51-24-32-66-53-36-43(60)17-19-46(51)53/h16-19,23-24,31-32,35-36,38,41,44,47-49,54-56,61-62H,6-15,20-22,25-30,33-34,37H2,1-5H3,(H,63,65)(H,64,66)/t38-,41+,44+,47-,48+,49+,54-,55+,56+,57+,58-/m1/s1
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389n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50048521
PNG
(CHEMBL3309329)
Show SMILES ONCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C11H19NO/c13-12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10,12-13H,1-7H2
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460n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum neurotoxin serotype A light chain


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


(Clostridium botulinum)
BDBM23274
PNG
((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...)
Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
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460n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50429174
PNG
(1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721)
Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)
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460n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM50129807
PNG
(CHEMBL3627988)
Show SMILES C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(N)=O
Show InChI InChI=1/C37H60N14O8S2/c1-19(52)29-36(59)48-25(9-4-5-12-38)34(57)50-28(30(41)53)18-61-60-17-23(40)31(54)44-14-11-22(39)32(55)47-26(10-6-13-45-37(42)43)33(56)49-27(35(58)51-29)16-21-15-20-7-2-3-8-24(20)46-21/h2-3,7-8,15,19,22-23,25-29,46,52H,4-6,9-14,16-18,38-40H2,1H3,(H2,41,53)(H,44,54)(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58)(H4,42,43,45)/t19-,22-,23-,25-,26-,27-,28-,29-/s2
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468n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50384951
PNG
(CHEMBL2037387)
Show SMILES Clc1ccc2c(NCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C44H44Cl2N6S/c45-35-13-15-37-39(19-25-51-41(37)27-35)49-23-3-1-21-47-29-31-5-9-33(10-6-31)43-17-18-44(53-43)34-11-7-32(8-12-34)30-48-22-2-4-24-50-40-20-26-52-42-28-36(46)14-16-38(40)42/h5-20,25-28,47-48H,1-4,21-24,29-30H2,(H,49,51)(H,50,52)
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535n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


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


(Clostridium botulinum)
BDBM50384440
PNG
(CHEMBL2035505 | CHEMBL2037389)
Show SMILES Clc1ccc2c(NCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1
Show InChI InChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)
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572n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...


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


(Clostridium botulinum)
BDBM50384440
PNG
(CHEMBL2035505 | CHEMBL2037389)
Show SMILES Clc1ccc2c(NCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1
Show InChI InChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)
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572n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


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


(Clostridium botulinum)
BDBM50302031
PNG
(2-(4-(4-(N'-(3-(7-chloroquinolin-4-ylamino)propyl)...)
Show SMILES NC(=N)c1ccc2cc([nH]c2c1)-c1ccc(Oc2ccc(cc2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1
Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)22-6-11-27(12-7-22)43-26-9-4-21(5-10-26)30-18-23-2-3-24(33(36)37)19-31(23)42-30/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)
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600n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay


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


(Clostridium botulinum)
BDBM50302032
PNG
(2-(4-(4-carbamimidoylphenoxy)phenyl)-N'-(3-(7-chlo...)
Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1
Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)24-3-2-23-18-30(42-31(23)19-24)21-4-9-26(10-5-21)43-27-11-6-22(7-12-27)33(36)37/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)
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600n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay


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


(Clostridium botulinum)
BDBM50429173
PNG
(CHEMBL2336709)
Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccccc1
Show InChI InChI=1S/C18H23NO2/c20-16(19-21)11-17-7-13-6-14(8-17)10-18(9-13,12-17)15-4-2-1-3-5-15/h1-5,13-14,21H,6-12H2,(H,19,20)
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750n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM50429168
PNG
(CHEMBL2336720)
Show SMILES NCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1
Show InChI InChI=1S/C37H46N4O4/c38-25-13-2-1-3-14-26-39-36(43)34-27-30(21-22-35(42)40-45)33(41(34)28-29-15-7-4-8-16-29)23-24-37(44,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,27,44-45H,1-3,13-14,21-26,28,38H2,(H,39,43)(H,40,42)
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760n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...


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


(Clostridium botulinum)
BDBM50308031
PNG
(CHEMBL591192 | N-(7-(7-aminoheptylamino)heptyl)-5-...)
Show SMILES NCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1
Show InChI InChI=1S/C37H55N5O4/c38-25-13-3-1-4-14-26-39-27-15-5-2-6-16-28-40-36(44)34-29-30(21-22-35(43)42-46)33(41-34)23-24-37(45,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,29,39,41,45-46H,1-6,13-16,21-28,38H2,(H,40,44)(H,42,43)
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760n/an/an/an/an/an/an/an/a



Microbiotix Inc

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50340404
PNG
(28-Hemisuccinylbetulin | CHEMBL1761333)
Show SMILES CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Show InChI InChI=1S/C34H54O5/c1-21(2)22-12-17-34(20-39-28(38)11-10-27(36)37)19-18-32(6)23(29(22)34)8-9-25-31(5)15-14-26(35)30(3,4)24(31)13-16-33(25,32)7/h22-26,29,35H,1,8-20H2,2-7H3,(H,36,37)/t22-,23+,24-,25+,26-,29+,31-,32+,33+,34+/m0/s1
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800n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


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


(Clostridium botulinum)
BDBM50384949
PNG
(CHEMBL2037288)
Show SMILES Clc1ccc2c(NCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C40H36Cl2N6S/c41-31-9-11-33-35(15-17-45-37(33)23-31)47-21-19-43-25-27-1-5-29(6-2-27)39-13-14-40(49-39)30-7-3-28(4-8-30)26-44-20-22-48-36-16-18-46-38-24-32(42)10-12-34(36)38/h1-18,23-24,43-44H,19-22,25-26H2,(H,45,47)(H,46,48)
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882n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


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


(Clostridium botulinum)
BDBM50384952
PNG
(CHEMBL2037388)
Show SMILES Clc1ccc2c(NCCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1
Show InChI InChI=1S/C46H48Cl2N6S/c47-37-15-17-39-41(21-27-53-43(39)29-37)51-25-5-1-3-23-49-31-33-7-11-35(12-8-33)45-19-20-46(55-45)36-13-9-34(10-14-36)32-50-24-4-2-6-26-52-42-22-28-54-44-30-38(48)16-18-40(42)44/h7-22,27-30,49-50H,1-6,23-26,31-32H2,(H,51,53)(H,52,54)
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889n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis


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


(Clostridium botulinum)
BDBM50384439
PNG
(CHEMBL2035506)
Show SMILES Clc1ccc2c(NCCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1
Show InChI InChI=1S/C54H52Cl2N12O4/c55-39-9-11-43-45(13-19-59-47(43)31-39)57-15-1-3-17-65-51(69)37-25-35(49-61-21-22-62-49)27-41(29-37)67-53(71)33-5-7-34(8-6-33)54(72)68-42-28-36(50-63-23-24-64-50)26-38(30-42)52(70)66-18-4-2-16-58-46-14-20-60-48-32-40(56)10-12-44(46)48/h5-14,19-20,25-32H,1-4,15-18,21-24H2,(H,57,59)(H,58,60)(H,61,62)(H,63,64)(H,65,69)(H,66,70)(H,67,71)(H,68,72)
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900n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...


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


(Clostridium botulinum)
BDBM50445596
PNG
(CHEMBL3103447)
Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)
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1.00E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis


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


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


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


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Uncompetitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/M...


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


(Clostridium botulinum)
BDBM50339140
PNG
((6S,9S,12S,15S,18S,21S)-1-amino-6-((R)-2-amino-3-m...)
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](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(N)=O
Show InChI InChI=1S/C35H66N12O9S2/c1-18(2)16-25(28(37)50)46-32(54)24(12-15-58-6)44-31(53)22(10-7-8-13-36)45-34(56)27(20(4)48)47-29(51)19(3)41-30(52)23(11-9-14-40-35(38)39)43-33(55)26(17-57)42-21(5)49/h18-20,22-27,48,57H,7-17,36H2,1-6H3,(H2,37,50)(H,41,52)(H,42,49)(H,43,55)(H,44,53)(H,45,56)(H,46,54)(H,47,51)(H4,38,39,40)/t19-,20+,22-,23-,24-,25-,26-,27-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



U.S. Army Medical Research Institute of Infectious Diseases

Curated by ChEMBL


Assay Description
Binding affinity to Clostridium botulinum BoNT/A


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


(Clostridium botulinum)
BDBM50445595
PNG
(CHEMBL3103453)
Show SMILES ONC(=O)CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C19H20Cl2FNO3/c20-15-3-6-17(18(21)12-15)14(11-19(24)23-25)8-10-26-9-7-13-1-4-16(22)5-2-13/h1-6,12,14,25H,7-11H2,(H,23,24)
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2.10E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis


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


(Clostridium botulinum)
BDBM50384441
PNG
(CHEMBL2035503)
Show SMILES Clc1ccc2c(NCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1
Show InChI InChI=1S/C50H44Cl2N12O4/c51-35-5-7-39-41(9-11-53-43(39)27-35)55-13-19-61-47(65)33-21-31(45-57-15-16-58-45)23-37(25-33)63-49(67)29-1-2-30(4-3-29)50(68)64-38-24-32(46-59-17-18-60-46)22-34(26-38)48(66)62-20-14-56-42-10-12-54-44-28-36(52)6-8-40(42)44/h1-12,21-28H,13-20H2,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,65)(H,62,66)(H,63,67)(H,64,68)
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2.12E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...


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


(Clostridium botulinum)
BDBM50013658
PNG
(CHEMBL3264499)
Show SMILES C[C@H](CCCNCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C39H57ClN4O4/c1-23(7-6-15-42-17-18-44-33-13-16-43-34-21-27(40)8-9-29(33)34)30-10-11-31-37-32(22-36(39(30,31)5)48-25(3)46)38(4)14-12-28(41)19-26(38)20-35(37)47-24(2)45/h8-9,13,16,21,23,26,28,30-32,35-37,42H,6-7,10-12,14-15,17-20,22,41H2,1-5H3,(H,43,44)/t23-,26+,28-,30-,31+,32+,35-,36+,37+,38+,39-/m1/s1
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3.22E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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


(Clostridium botulinum)
BDBM50013659
PNG
(CHEMBL3264500)
Show SMILES C[C@H](CCCNCCCNc1ccnc2cc(Cl)ccc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OC(C)=O
Show InChI InChI=1S/C40H59ClN4O4/c1-24(8-6-16-43-17-7-18-44-34-14-19-45-35-22-28(41)9-10-30(34)35)31-11-12-32-38-33(23-37(40(31,32)5)49-26(3)47)39(4)15-13-29(42)20-27(39)21-36(38)48-25(2)46/h9-10,14,19,22,24,27,29,31-33,36-38,43H,6-8,11-13,15-18,20-21,23,42H2,1-5H3,(H,44,45)/t24-,27+,29-,31-,32+,33+,36-,37+,38+,39+,40-/m1/s1
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3.45E+3n/an/an/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


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


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Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50076267
PNG
((2S,3S)-2,3-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acry...)
Show SMILES OC(=O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1
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Article
3.90E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Uncompetitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC...


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Ligand-Target Pair
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