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

E3L003372
Internal ID: BDB003372
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003372/BDB003372.sdf
Basic Properties
Compound ID
E3L003372
Internal ID
BDB003372
Molecular formula
C14H15NO2
Molecular weight
229.279000
Exact mass
229.110279
XLogP
2.1826
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 6490.00000000 nM
2 activity record(s) imported
InChIKey
PXWKRUWSKHYBTG-UHFFFAOYSA-N
SMILES
CCCCNC1=CC(=O)C(=O)c2ccccc21
Aliases
BDBM70999 (preferred) 4-(Butylamino)naphthalene-1,2-dione (source_name) BDBM70999 (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:BDBM70999 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70999 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3095210 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC1=CC(=O)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003372/BDB003372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003372/BDB003372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003372/BDB003372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003372/BDB003372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003372/BDB003372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70999 IC50 6490 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70999 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1