< Back to small molecule database

2-Methyl-3-(2-oxo-2-phenylethyl)naphthoquinone

E3L003361
Internal ID: BDB003361
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003361/BDB003361.sdf
Basic Properties
Compound ID
E3L003361
Internal ID
BDB003361
Molecular formula
C19H14O3
Molecular weight
290.318000
Exact mass
290.094294
XLogP
3.6551
TPSA
51.2100
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 28800.00000000 nM
2 activity record(s) imported
InChIKey
QKJWXHMJMZXPLX-UHFFFAOYSA-N
SMILES
CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O
Aliases
BDBM70644 (preferred) 2-Methyl-3-(2-oxo-2-phenylethyl)naphthoquinone (source_name) BDBM70644 (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:BDBM70644 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70644 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1473358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=C(CC(=O)c2ccccc2)C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003361/BDB003361.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003361/BDB003361.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003361/BDB003361.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003361/BDB003361.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003361/BDB003361.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70644 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70644 IC50 28800 nM Low DOI: 10.7270/Q2JS9NZB 1