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BDBM83923

E3L003661
Internal ID: BDB003661
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003661/BDB003661.sdf
Basic Properties
Compound ID
E3L003661
Internal ID
BDB003661
Molecular formula
C14H8O5
Molecular weight
256.213000
Exact mass
256.037173
XLogP
2.0616
TPSA
84.5800
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 11400.00000000 nM
2 activity record(s) imported
InChIKey
DGUNRTJCCAANGI-UHFFFAOYSA-N
SMILES
Cc1oc2c(c1C(=O)O)C(=O)c1ccccc1C2=O
Aliases
BDBM83923 (preferred) 2-Methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxylic acid (source_name) BDBM83923 (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:BDBM83923 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83923 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID693329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc2c(c1C(=O)O)C(=O)c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003661/BDB003661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003661/BDB003661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003661/BDB003661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003661/BDB003661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003661/BDB003661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83923 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83923 IC50 11400 nM Low DOI: 10.7270/Q2JS9NZB 1