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BDBM51901

E3L002966
Internal ID: BDB002966
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002966/BDB002966.sdf
Basic Properties
Compound ID
E3L002966
Internal ID
BDB002966
Molecular formula
C28H39N2O3+
Molecular weight
451.631000
Exact mass
451.295520
XLogP
6.0371
TPSA
44.3400
HBA / HBD
3 / 0
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 8530.00000000 nM
2 activity record(s) imported
InChIKey
SNXRLNOWMDKBQR-UHFFFAOYSA-N
SMILES
CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2C)[n+](C)c2ccccc21
Aliases
BDBM51901 (preferred) Decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate;chloride (source_name) BDBM51901 (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:BDBM51901 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM51901 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3092517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCOC(=O)Cn1c(COc2ccccc2C)[n+](C)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002966/BDB002966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002966/BDB002966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002966/BDB002966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002966/BDB002966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002966/BDB002966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51901 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM51901 IC50 8530 nM Low DOI: 10.7270/Q2JS9NZB 1