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1,4-Dihydroxy-2,3-naphthoquinone

E3L003680
Internal ID: BDB003680
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003680/BDB003680.sdf
Basic Properties
Compound ID
E3L003680
Internal ID
BDB003680
Molecular formula
C10H6O4
Molecular weight
190.154000
Exact mass
190.026609
XLogP
0.0545
TPSA
71.4400
HBA / HBD
4 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 12500.00000000 nM
2 activity record(s) imported
InChIKey
IUQUPUPDITWSAP-UHFFFAOYSA-N
SMILES
O=C1C(=O)c2ccccc2C(O)C1=O
Aliases
BDBM83942 (preferred) 1,4-Dihydroxy-2,3-naphthoquinone (source_name) BDBM83942 (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:BDBM83942 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83942 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91898867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)c2ccccc2C(O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003680/BDB003680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003680/BDB003680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003680/BDB003680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003680/BDB003680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003680/BDB003680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83942 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83942 IC50 12500 nM Low DOI: 10.7270/Q2JS9NZB 1