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Benzethonium

E3L048418
Internal ID: BDB048418
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB048418/BDB048418.sdf
Basic Properties
Compound ID
E3L048418
Internal ID
BDB048418
Molecular formula
C27H42NO2+
Molecular weight
412.638000
Exact mass
412.321006
XLogP
6.0724
TPSA
18.4600
HBA / HBD
2 / 0
Rotatable bonds
11
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 23500.00000000 nM
2 activity record(s) imported
InChIKey
SIYLLGKDQZGJHK-UHFFFAOYSA-N
SMILES
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
Aliases
BDBM50203812 (preferred) Benzethonium (source_name) BDBM50203812 (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:BDBM50203812 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50203812 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048418/BDB048418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048418/BDB048418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048418/BDB048418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048418/BDB048418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048418/BDB048418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50203812 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM50203812 IC50 23500 nM Low DOI: 10.7270/Q2JS9NZB 1