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1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione

E3L000548
Internal ID: BDB000548
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000548/BDB000548.sdf
Basic Properties
Compound ID
E3L000548
Internal ID
BDB000548
Molecular formula
C16H14O2
Molecular weight
238.286000
Exact mass
238.099380
XLogP
3.3690
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Ki unknown 4.10000000 nM
1 activity record(s) imported
InChIKey
UJARQLWFLLIFBN-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
Aliases
BDBM22741 (preferred) 1-(3,4-Dimethyl-phenyl)-2-phenyl-ethane-1,2-dione (source_name) BDBM22741 (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:BDBM22741 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22741 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID2427416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000548/BDB000548.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000548/BDB000548.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000548/BDB000548.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000548/BDB000548.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000548/BDB000548.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22741 Ki 4.1 nM Very high DOI: 10.1021/jm049011j
PMID: 15828829 		1