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2-Nitrophenanthraquinone

E3L000665
Internal ID: BDB000665
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000665/BDB000665.sdf
Basic Properties
Compound ID
E3L000665
Internal ID
BDB000665
Molecular formula
C14H7NO4
Molecular weight
253.213000
Exact mass
253.037508
XLogP
2.6408
TPSA
77.2800
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 107.00000000 nM
1 activity record(s) imported
InChIKey
KNAXWOBOCVVMST-UHFFFAOYSA-N
SMILES
O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
Aliases
BDBM22858 (preferred) 2-Nitrophenanthraquinone (source_name) BDBM22858 (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:BDBM22858 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22858 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID94860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000665/BDB000665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000665/BDB000665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000665/BDB000665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000665/BDB000665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000665/BDB000665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22858 Ki 107 nM Moderate DOI: 10.1021/jm0706867
PMID: 17941623 		1