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1,10-Phenanthroline-5,6-dione

E3L000667
Internal ID: BDB000667
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000667/BDB000667.sdf
Basic Properties
Compound ID
E3L000667
Internal ID
BDB000667
Molecular formula
C12H6N2O2
Molecular weight
210.192000
Exact mass
210.042927
XLogP
1.5226
TPSA
59.9200
HBA / HBD
4 / 0
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
KCALAFIVPCAXJI-UHFFFAOYSA-N
SMILES
O=C1C(=O)c2cccnc2-c2ncccc21
Aliases
BDBM22860 (preferred) 1,10-Phenanthroline-5,6-dione (source_name) BDBM22860 (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:BDBM22860 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22860 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID72810 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)c2cccnc2-c2ncccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000667/BDB000667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000667/BDB000667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000667/BDB000667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000667/BDB000667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000667/BDB000667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22860 Ki >100000 nM Low DOI: 10.1021/jm0706867
PMID: 17941623 		1