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1,2-Bis(3,4,5-trifluorophenyl)ethane-1,2-dione

E3L000542
Internal ID: BDB000542
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000542/BDB000542.sdf
Basic Properties
Compound ID
E3L000542
Internal ID
BDB000542
Molecular formula
C14H4F6O2
Molecular weight
318.172000
Exact mass
318.011549
XLogP
3.5868
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
Ki unknown 259.00000000 nM
1 activity record(s) imported
InChIKey
FMFHXBPXDZLEKC-UHFFFAOYSA-N
SMILES
O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
Aliases
BDBM22735 (preferred) 1,2-Bis(3,4,5-trifluorophenyl)ethane-1,2-dione (source_name) BDBM22735 (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:BDBM22735 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22735 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID11392969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000542/BDB000542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000542/BDB000542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000542/BDB000542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000542/BDB000542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000542/BDB000542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22735 Ki 259 nM Moderate DOI: 10.1021/jm049011j
PMID: 15828829 		1