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1,2-Bis(4-nitrophenyl)ethane-1,2-dione

E3L000655
Internal ID: BDB000655
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000655/BDB000655.sdf
Basic Properties
Compound ID
E3L000655
Internal ID
BDB000655
Molecular formula
C14H8N2O6
Molecular weight
300.226000
Exact mass
300.038236
XLogP
2.5686
TPSA
120.4200
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
22 / 2
Activity summary
Ki unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
YRKNWVLBLGRGRK-UHFFFAOYSA-N
SMILES
O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM22848 (preferred) 1,2-Bis(4-nitrophenyl)ethane-1,2-dione (source_name) BDBM22848 (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:BDBM22848 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22848 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID1812008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000655/BDB000655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000655/BDB000655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000655/BDB000655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000655/BDB000655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000655/BDB000655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22848 Ki 470 nM Moderate DOI: 10.1021/jm0706867
PMID: 17941623 		1