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BDBM70925

E3L003369
Internal ID: BDB003369
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003369/BDB003369.sdf
Basic Properties
Compound ID
E3L003369
Internal ID
BDB003369
Molecular formula
C16H12O5
Molecular weight
284.267000
Exact mass
284.068473
XLogP
2.5401
TPSA
73.5800
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 16100.00000000 nM
2 activity record(s) imported
InChIKey
HMFXUSUJCQTNPX-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O
Aliases
BDBM70925 (preferred) Ethyl 2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxylate (source_name) BDBM70925 (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:BDBM70925 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM70925 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID879093 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003369/BDB003369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003369/BDB003369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003369/BDB003369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003369/BDB003369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003369/BDB003369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70925 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM70925 IC50 16100 nM Low DOI: 10.7270/Q2JS9NZB 1