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BDBM50013644 CHEMBL3264182

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)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCNc1ccnc2cc(Cl)ccc12

InChI Key: InChIKey=QWNYFHKHICZDAO-AFBSPGJWSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50013644   
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)		BDBM50013644
PNG
(CHEMBL3264182)
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)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C42H60ClN3O6/c1-25(9-8-19-46(7)20-18-45-36-15-17-44-37-23-30(43)10-11-32(36)37)33-12-13-34-40-35(24-39(42(33,34)6)52-28(4)49)41(5)16-14-31(50-26(2)47)21-29(41)22-38(40)51-27(3)48/h10-11,15,17,23,25,29,31,33-35,38-40H,8-9,12-14,16,18-22,24H2,1-7H3,(H,44,45)/t25-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1
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Article
PubMed
 3.45E+4n/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...

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