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3-Phenyl-9,10-phenanthrenedione

E3L001987
Internal ID: BDB001987
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001987/BDB001987.sdf
Basic Properties
Compound ID
E3L001987
Internal ID
BDB001987
Molecular formula
C20H12O2
Molecular weight
284.314000
Exact mass
284.083730
XLogP
4.3996
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 316.00000000 nM
2 activity record(s) imported
InChIKey
FYCOSPPERUDHQX-UHFFFAOYSA-N
SMILES
O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21
Aliases
BDBM40313 (preferred) 3-Phenyl-9,10-phenanthrenedione (source_name) BDBM40313 (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:BDBM40313 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40313 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID9549141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001987/BDB001987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001987/BDB001987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001987/BDB001987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001987/BDB001987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001987/BDB001987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40313 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40313 IC50 316 nM Moderate DOI: 10.7270/Q2JS9NZB 1