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3-Benzoylnaphtho[2,3-b]furan-4,9-dione

E3L003472
Internal ID: BDB003472
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003472/BDB003472.sdf
Basic Properties
Compound ID
E3L003472
Internal ID
BDB003472
Molecular formula
C19H10O4
Molecular weight
302.285000
Exact mass
302.057909
XLogP
3.2860
TPSA
64.3500
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 15000.00000000 nM
2 activity record(s) imported
InChIKey
RIGQMNQRBFVSGV-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)c1coc2c1C(=O)c1ccccc1C2=O
Aliases
BDBM76521 (preferred) 3-Benzoylnaphtho[2,3-b]furan-4,9-dione (source_name) BDBM76521 (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:BDBM76521 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM76521 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID878619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)c1coc2c1C(=O)c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003472/BDB003472.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003472/BDB003472.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003472/BDB003472.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003472/BDB003472.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003472/BDB003472.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76521 IC50 15000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM76521 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1