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1,2-Naphthoquinone

E3L000658
Internal ID: BDB000658
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000658/BDB000658.sdf
Basic Properties
Compound ID
E3L000658
Internal ID
BDB000658
Molecular formula
C10H6O2
Molecular weight
158.156000
Exact mass
158.036779
XLogP
1.4652
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
Ki unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
KETQAJRQOHHATG-UHFFFAOYSA-N
SMILES
O=C1C=Cc2ccccc2C1=O
Aliases
BDBM22851 (preferred) 1,2-Naphthoquinone (source_name) BDBM22851 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22851 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22851 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID10667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=Cc2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000658/BDB000658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000658/BDB000658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000658/BDB000658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000658/BDB000658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000658/BDB000658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22851 Ki 2400 nM Low DOI: 10.1021/jm0706867
PMID: 17941623 		1