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BDBM50013649 CHEMBL3264187

SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NS(C)(=O)=O)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12

InChI Key: InChIKey=GYVDTGCHPBXOPX-XLOJCVSZSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50013649   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50013649
PNG
(CHEMBL3264187)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NS(C)(=O)=O)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C41H61ClN4O6S/c1-25(9-7-17-43-18-8-19-44-35-15-20-45-36-23-29(42)10-11-31(35)36)32-12-13-33-39-34(24-38(41(32,33)5)52-27(3)48)40(4)16-14-30(46-53(6,49)50)21-28(40)22-37(39)51-26(2)47/h10-11,15,20,23,25,28,30,32-34,37-39,43,46H,7-9,12-14,16-19,21-22,24H2,1-6H3,(H,44,45)/t25-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1
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Article
PubMed
n/an/a 3.25E+3n/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...

J Med Chem 57: 4134-53 (2014)


Article DOI: 10.1021/jm500033r
BindingDB Entry DOI: 10.7270/Q20Z74TB
More data for this
Ligand-Target Pair