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BDBM51904

E3L002968
Internal ID: BDB002968
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002968/BDB002968.sdf
Basic Properties
Compound ID
E3L002968
Internal ID
BDB002968
Molecular formula
C28H39N2O4+
Molecular weight
467.630000
Exact mass
467.290434
XLogP
5.7373
TPSA
53.5700
HBA / HBD
4 / 0
Rotatable bonds
15
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 14300.00000000 nM
2 activity record(s) imported
InChIKey
NAIMWHFIPOPPLX-UHFFFAOYSA-N
SMILES
CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21
Aliases
BDBM51904 (preferred) 1-Decyloxycarbonylmethyl-2-(2-methoxy-phenoxymethyl)-3-methyl-3H-benzoimidazol-1-ium (source_name) BDBM51904 (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:BDBM51904 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51904 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3091252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2OC)[n+](C)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002968/BDB002968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002968/BDB002968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002968/BDB002968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002968/BDB002968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002968/BDB002968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51904 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51904 IC50 14300 nM Low DOI: 10.7270/Q2JS9NZB 1