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SMILES: Clc1ccc(C(CCOCC23CC4CC(CC(Br)(C4)C2)C3)CC(=O)NOC(=O)NCc2ccccc2)c(Cl)c1

InChI Key: InChIKey=ITHOQAKGIVCBGG-UHFFFAOYSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50445590   
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)		BDBM50445590
PNG
(CHEMBL3103445)
Show SMILES Clc1ccc(C(CCOCC23CC4CC(CC(Br)(C4)C2)C3)CC(=O)NOC(=O)NCc2ccccc2)c(Cl)c1 |TLB:9:10:13.12.18:15,THB:11:12:15:20.10.19,11:10:13.12.18:15,19:10:13:18.16.15,19:16:13:20.11.10,17:16:13:20.11.10,9:10:13:18.16.15|
Show InChI InChI=1S/C30H35BrCl2N2O4/c31-30-15-21-10-22(16-30)14-29(13-21,18-30)19-38-9-8-23(25-7-6-24(32)12-26(25)33)11-27(36)35-39-28(37)34-17-20-4-2-1-3-5-20/h1-7,12,21-23H,8-11,13-19H2,(H,34,37)(H,35,36)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a>1.00E+6n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...

Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair