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3-(Diethylcarbamoyl)-1-hexadecylpyridinium

E3L002920
Internal ID: BDB002920
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002920/BDB002920.sdf
Basic Properties
Compound ID
E3L002920
Internal ID
BDB002920
Molecular formula
C26H47N2O+
Molecular weight
403.675000
Exact mass
403.368291
XLogP
6.9374
TPSA
24.1900
HBA / HBD
1 / 0
Rotatable bonds
18
Heavy atoms / rings
29 / 1
Activity summary
IC50 unknown 21500.00000000 nM
2 activity record(s) imported
InChIKey
HPBFEAUPKBNRCI-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1
Aliases
BDBM48733 (preferred) 3-(Diethylcarbamoyl)-1-hexadecylpyridinium (source_name) BDBM48733 (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:BDBM48733 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48733 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID4324080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002920/BDB002920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002920/BDB002920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002920/BDB002920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002920/BDB002920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002920/BDB002920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48733 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48733 IC50 21500 nM Low DOI: 10.7270/Q2JS9NZB 1