< Back to small molecule database

BDBM67655

E3L003301
Internal ID: BDB003301
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003301/BDB003301.sdf
Basic Properties
Compound ID
E3L003301
Internal ID
BDB003301
Molecular formula
C27H36ClN2O3+
Molecular weight
472.049000
Exact mass
471.240897
XLogP
6.3821
TPSA
44.3400
HBA / HBD
3 / 0
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 8570.00000000 nM
2 activity record(s) imported
InChIKey
ABSUVJKECLPASA-UHFFFAOYSA-N
SMILES
CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21
Aliases
BDBM67655 (preferred) 2-[(4-chlorophenoxy)methyl]-1-[2-(decyloxy)-2-oxoethyl]-3-methyl-1H-3,1-benzimidazol-3-ium (source_name) BDBM67655 (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:BDBM67655 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM67655 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3800684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCOC(=O)Cn1c(COc2ccc(Cl)cc2)[n+](C)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003301/BDB003301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003301/BDB003301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003301/BDB003301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003301/BDB003301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003301/BDB003301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM67655 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM67655 IC50 8570 nM Low DOI: 10.7270/Q2JS9NZB 1