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4-(4-Ethylanilino)naphthalene-1,2-dione

E3L003721
Internal ID: BDB003721
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003721/BDB003721.sdf
Basic Properties
Compound ID
E3L003721
Internal ID
BDB003721
Molecular formula
C18H15NO2
Molecular weight
277.323000
Exact mass
277.110279
XLogP
3.4674
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 3540.00000000 nM
2 activity record(s) imported
InChIKey
WUUDVRRYARVIBD-UHFFFAOYSA-N
SMILES
CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
Aliases
BDBM83984 (preferred) 4-(4-Ethylanilino)naphthalene-1,2-dione (source_name) BDBM83984 (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:BDBM83984 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83984 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3633677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003721/BDB003721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003721/BDB003721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003721/BDB003721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003721/BDB003721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003721/BDB003721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83984 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83984 IC50 3540 nM Low DOI: 10.7270/Q2JS9NZB 1