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1-[3-(2,4-Dipentylphenoxy)propyl]pyridinium

E3L003668
Internal ID: BDB003668
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003668/BDB003668.sdf
Basic Properties
Compound ID
E3L003668
Internal ID
BDB003668
Molecular formula
C24H36NO+
Molecular weight
354.558000
Exact mass
354.279141
XLogP
5.9086
TPSA
13.1100
HBA / HBD
1 / 0
Rotatable bonds
13
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 84900.00000000 nM
2 activity record(s) imported
InChIKey
IMYGWRQFFZCFAQ-UHFFFAOYSA-N
SMILES
CCCCCc1ccc(OCCC[n+]2ccccc2)c(CCCCC)c1
Aliases
BDBM83930 (preferred) 1-[3-(2,4-Dipentylphenoxy)propyl]pyridinium (source_name) BDBM83930 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83930 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83930 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID5147066 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCc1ccc(OCCC[n+]2ccccc2)c(CCCCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003668/BDB003668.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003668/BDB003668.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003668/BDB003668.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003668/BDB003668.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003668/BDB003668.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83930 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83930 IC50 84900 nM Low DOI: 10.7270/Q2JS9NZB 1