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1-(Perchlorophenyl)-2-(perfluorophenyl)ethane-1,2-dione

E3L000565
Internal ID: BDB000565
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000565/BDB000565.sdf
Basic Properties
Compound ID
E3L000565
Internal ID
BDB000565
Molecular formula
C14Cl5F5O2
Molecular weight
472.407000
Exact mass
469.826109
XLogP
6.7147
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 2
Activity summary
Ki unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
LPUHARRFIWFXIH-UHFFFAOYSA-N
SMILES
O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F
Aliases
BDBM22758 (preferred) 1-(Perchlorophenyl)-2-(perfluorophenyl)ethane-1,2-dione (source_name) BDBM22758 (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:BDBM22758 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22758 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID3527426 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000565/BDB000565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000565/BDB000565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000565/BDB000565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000565/BDB000565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000565/BDB000565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22758 Ki 380 nM Moderate DOI: 10.1021/jm049011j
PMID: 15828829 		1