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2-(2,4-Dioxopentan-3-yl)-2-hydroxyindene-1,3-dione

E3L003258
Internal ID: BDB003258
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003258/BDB003258.sdf
Basic Properties
Compound ID
E3L003258
Internal ID
BDB003258
Molecular formula
C14H12O5
Molecular weight
260.245000
Exact mass
260.068473
XLogP
0.5909
TPSA
88.5100
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 9720.00000000 nM
2 activity record(s) imported
InChIKey
UNWNYZDNRAAMSU-UHFFFAOYSA-N
SMILES
CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O
Aliases
BDBM64787 (preferred) 2-(2,4-Dioxopentan-3-yl)-2-hydroxyindene-1,3-dione (source_name) BDBM64787 (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:BDBM64787 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64787 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID766079 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003258/BDB003258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003258/BDB003258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003258/BDB003258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003258/BDB003258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003258/BDB003258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64787 IC50 9720 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64787 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1