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1,2-Bis(3-nitrophenyl)-1,2-ethanedione

E3L000558
Internal ID: BDB000558
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000558/BDB000558.sdf
Basic Properties
Compound ID
E3L000558
Internal ID
BDB000558
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 397.00000000 nM
1 activity record(s) imported
InChIKey
SGKVXDKTNJHBCA-UHFFFAOYSA-N
SMILES
O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
Aliases
BDBM22751 (preferred) 1,2-Bis(3-nitrophenyl)-1,2-ethanedione (source_name) BDBM22751 (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:BDBM22751 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22751 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID101375 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000558/BDB000558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000558/BDB000558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000558/BDB000558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000558/BDB000558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000558/BDB000558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22751 Ki 397 nM Moderate DOI: 10.1021/jm049011j
PMID: 15828829 		1