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PubMed code 26522088

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/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=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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12n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


Bioorg Med Chem 23: 7264-73 (2015)


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


(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=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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PubMed
26n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


Bioorg Med Chem 23: 7264-73 (2015)


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


(Clostridium botulinum)
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=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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39n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


Bioorg Med Chem 23: 7264-73 (2015)


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


(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=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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46n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


Bioorg Med Chem 23: 7264-73 (2015)


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


(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=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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157n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


Bioorg Med Chem 23: 7264-73 (2015)


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


(Clostridium botulinum)
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=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1
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162n/an/an/an/an/an/an/an/a



Brookhaven National Laboratory

Curated by ChEMBL


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


Bioorg Med Chem 23: 7264-73 (2015)


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


(Clostridium botulinum)
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=1S/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-/m0/s1
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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


Bioorg Med Chem 23: 7264-73 (2015)


Article DOI: 10.1016/j.bmc.2015.10.024
BindingDB Entry DOI: 10.7270/Q2MG7RB8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%