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5-Methoxy-2-methylnaphthalene-1,4-dione

E3L001713
Internal ID: BDB001713
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001713/BDB001713.sdf
Basic Properties
Compound ID
E3L001713
Internal ID
BDB001713
Molecular formula
C12H10O3
Molecular weight
202.209000
Exact mass
202.062994
XLogP
2.0205
TPSA
43.3700
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 14400.00000000 nM
2 activity record(s) imported
InChIKey
ITNOIFSYUBMQKB-UHFFFAOYSA-N
SMILES
COc1cccc2c1C(=O)C=C(C)C2=O
Aliases
BDBM33147 (preferred) 5-Methoxy-2-methylnaphthalene-1,4-dione (source_name) BDBM33147 (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:BDBM33147 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33147 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID185478 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c1C(=O)C=C(C)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001713/BDB001713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001713/BDB001713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001713/BDB001713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001713/BDB001713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001713/BDB001713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33147 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33147 IC50 14400 nM Low DOI: 10.7270/Q2JS9NZB 1