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1-Phenyl-1,2-propanedione

E3L000531
Internal ID: BDB000531
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000531/BDB000531.sdf
Basic Properties
Compound ID
E3L000531
Internal ID
BDB000531
Molecular formula
C9H8O2
Molecular weight
148.161000
Exact mass
148.052429
XLogP
1.4583
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
11 / 1
Activity summary
Ki unknown 1840.00000000 nM
1 activity record(s) imported
InChIKey
BVQVLAIMHVDZEL-UHFFFAOYSA-N
SMILES
CC(=O)C(=O)c1ccccc1
Aliases
BDBM22724 (preferred) 1-Phenyl-1,2-propanedione (source_name) BDBM22724 (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:BDBM22724 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22724 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID11363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000531/BDB000531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000531/BDB000531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000531/BDB000531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000531/BDB000531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000531/BDB000531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22724 Ki 1840 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1