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1-(4-Methyl-3-nitro-phenyl)-2-phenyl-ethane-1,2-dione

E3L000555
Internal ID: BDB000555
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000555/BDB000555.sdf
Basic Properties
Compound ID
E3L000555
Internal ID
BDB000555
Molecular formula
C15H11NO4
Molecular weight
269.256000
Exact mass
269.068808
XLogP
2.9688
TPSA
77.2800
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
Ki unknown 7.90000000 nM
1 activity record(s) imported
InChIKey
JWRFKIOVIXSJAH-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-]
Aliases
BDBM22748 (preferred) 1-(4-Methyl-3-nitro-phenyl)-2-phenyl-ethane-1,2-dione (source_name) BDBM22748 (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:BDBM22748 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22748 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID4384851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000555/BDB000555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000555/BDB000555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000555/BDB000555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000555/BDB000555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000555/BDB000555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22748 Ki 7.9 nM Very high DOI: 10.1021/jm049011j
PMID: 15828829 		1