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1-Benzyl-3-(decoxymethyl)benzimidazol-1-ium;chloride

E3L003407
Internal ID: BDB003407
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003407/BDB003407.sdf
Basic Properties
Compound ID
E3L003407
Internal ID
BDB003407
Molecular formula
C25H35N2O+
Molecular weight
379.568000
Exact mass
379.274390
XLogP
6.0919
TPSA
18.0400
HBA / HBD
1 / 0
Rotatable bonds
13
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 36600.00000000 nM
2 activity record(s) imported
InChIKey
STZOUNYUCWCNBI-UHFFFAOYSA-N
SMILES
CCCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21
Aliases
BDBM71524 (preferred) 1-Benzyl-3-(decoxymethyl)benzimidazol-1-ium;chloride (source_name) BDBM71524 (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:BDBM71524 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71524 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3799303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCOCn1c[n+](Cc2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003407/BDB003407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003407/BDB003407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003407/BDB003407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003407/BDB003407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003407/BDB003407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71524 IC50 36600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71524 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1