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BDBM50247872 CHEMBL4098680

SMILES: CC(CCNc1ccnc2cc(Cl)ccc12)NCC12CC3CC(CC(C3)C1)C2

InChI Key: InChIKey=PLBFCKVOSBPVBS-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50247872   
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)
BDBM50247872
PNG
(CHEMBL4098680)
Show SMILES CC(CCNc1ccnc2cc(Cl)ccc12)NCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H32ClN3/c1-16(28-15-24-12-17-8-18(13-24)10-19(9-17)14-24)4-6-26-22-5-7-27-23-11-20(25)2-3-21(22)23/h2-3,5,7,11,16-19,28H,4,6,8-10,12-15H2,1H3,(H,26,27)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



University of Belgrade

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum BoNT/A light chain using P39 as substrate preincubated for 10 mins followed by substrate addition measured after ...


J Med Chem 61: 1595-1608 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01710
BindingDB Entry DOI: 10.7270/Q2T15617
More data for this
Ligand-Target Pair