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BDBM50013662 CHEMBL3264503

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

InChI Key: InChIKey=WYCQDZCIKVJJEI-CKMIRUCBSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50013662   
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)		BDBM50013662
PNG
(CHEMBL3264503)
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)N(C)C)OC(C)=O)[C@H](C)CCCN(C)CCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C42H63ClN4O4/c1-26(10-9-20-47(8)21-19-45-36-16-18-44-37-24-30(43)11-12-32(36)37)33-13-14-34-40-35(25-39(42(33,34)5)51-28(3)49)41(4)17-15-31(46(6)7)22-29(41)23-38(40)50-27(2)48/h11-12,16,18,24,26,29,31,33-35,38-40H,9-10,13-15,17,19-23,25H2,1-8H3,(H,44,45)/t26-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1
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Article
PubMed
n/an/a 2.27E+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