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1-(4-Chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione

E3L000545
Internal ID: BDB000545
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000545/BDB000545.sdf
Basic Properties
Compound ID
E3L000545
Internal ID
BDB000545
Molecular formula
C15H11ClO2
Molecular weight
258.704000
Exact mass
258.044757
XLogP
3.7140
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Ki unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
FKOYORNUXJRIQT-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1
Aliases
BDBM22738 (preferred) 1-(4-Chlorophenyl)-2-(4-methylphenyl)ethane-1,2-dione (source_name) BDBM22738 (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:BDBM22738 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22738 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID2777298 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000545/BDB000545.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000545/BDB000545.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000545/BDB000545.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000545/BDB000545.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000545/BDB000545.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22738 Ki 23 nM High DOI: 10.1021/jm049011j
PMID: 15828829 		1