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1-(Dodecoxymethyl)-3-methylbenzimidazol-3-ium;chloride

E3L003007
Internal ID: BDB003007
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003007/BDB003007.sdf
Basic Properties
Compound ID
E3L003007
Internal ID
BDB003007
Molecular formula
C21H35N2O+
Molecular weight
331.524000
Exact mass
331.274390
XLogP
5.3608
TPSA
18.0400
HBA / HBD
1 / 0
Rotatable bonds
13
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 26600.00000000 nM
2 activity record(s) imported
InChIKey
LZGJHLXODMHFTH-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCOCn1c[n+](C)c2ccccc21
Aliases
BDBM55756 (preferred) 1-(Dodecoxymethyl)-3-methylbenzimidazol-3-ium;chloride (source_name) BDBM55756 (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:BDBM55756 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM55756 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3113087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCOCn1c[n+](C)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003007/BDB003007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003007/BDB003007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003007/BDB003007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003007/BDB003007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003007/BDB003007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55756 IC50 26600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55756 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1