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5,6-Dinitroacenaphthoquinone

E3L000661
Internal ID: BDB000661
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000661/BDB000661.sdf
Basic Properties
Compound ID
E3L000661
Internal ID
BDB000661
Molecular formula
C12H4N2O6
Molecular weight
272.172000
Exact mass
272.006936
XLogP
2.0352
TPSA
120.4200
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
HKNXJYVCBQHLBT-UHFFFAOYSA-N
SMILES
O=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23
Aliases
BDBM22854 (preferred) 5,6-Dinitroacenaphthoquinone (source_name) BDBM22854 (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:BDBM22854 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22854 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID3477013 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc1c23 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000661/BDB000661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000661/BDB000661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000661/BDB000661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000661/BDB000661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000661/BDB000661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22854 Ki 620 nM Moderate DOI: 10.1021/jm0706867
PMID: 17941623 		1