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Flupirtine

E3L003604
Internal ID: BDB003604
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003604/BDB003604.sdf
Basic Properties
Compound ID
E3L003604
Internal ID
BDB003604
Molecular formula
C15H17FN4O2
Molecular weight
304.325000
Exact mass
304.133554
XLogP
2.9834
TPSA
89.2700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
IC50 unknown 26600.00000000 nM
2 activity record(s) imported
InChIKey
JUUFBMODXQKSTD-UHFFFAOYSA-N
SMILES
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
Aliases
BDBM81199 (preferred) Flupirtine (source_name) BDBM81199 (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:BDBM81199 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM81199 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID53276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003604/BDB003604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003604/BDB003604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003604/BDB003604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003604/BDB003604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003604/BDB003604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM81199 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM81199 IC50 26600 nM Low DOI: 10.7270/Q2JS9NZB 1