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1-Cetylpyridin-1-ium-4-carboxamide;bromide

E3L002918
Internal ID: BDB002918
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002918/BDB002918.sdf
Basic Properties
Compound ID
E3L002918
Internal ID
BDB002918
Molecular formula
C22H39N2O+
Molecular weight
347.567000
Exact mass
347.305690
XLogP
5.5543
TPSA
46.9700
HBA / HBD
1 / 1
Rotatable bonds
16
Heavy atoms / rings
25 / 1
Activity summary
IC50 unknown 25700.00000000 nM
2 activity record(s) imported
InChIKey
VRBVMFOHQXSDDI-UHFFFAOYSA-O
SMILES
CCCCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1
Aliases
BDBM48708 (preferred) 1-Cetylpyridin-1-ium-4-carboxamide;bromide (source_name) BDBM48708 (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:BDBM48708 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48708 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID422153 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002918/BDB002918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002918/BDB002918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002918/BDB002918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002918/BDB002918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002918/BDB002918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48708 IC50 25700 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48708 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1