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1,2-Bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione

E3L000563
Internal ID: BDB000563
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000563/BDB000563.sdf
Basic Properties
Compound ID
E3L000563
Internal ID
BDB000563
Molecular formula
C16H12N2O8
Molecular weight
360.278000
Exact mass
360.059365
XLogP
2.5858
TPSA
138.8800
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
QXCBKMMPXQYFNB-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
Aliases
BDBM22756 (preferred) 1,2-Bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione (source_name) BDBM22756 (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:BDBM22756 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22756 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID3126152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000563/BDB000563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000563/BDB000563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000563/BDB000563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000563/BDB000563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000563/BDB000563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22756 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1