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Acetylacetone

E3L000573
Internal ID: BDB000573
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000573/BDB000573.sdf
Basic Properties
Compound ID
E3L000573
Internal ID
BDB000573
Molecular formula
C5H8O2
Molecular weight
100.117000
Exact mass
100.052429
XLogP
0.5545
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
7 / 0
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
YRKCREAYFQTBPV-UHFFFAOYSA-N
SMILES
CC(=O)CC(C)=O
Aliases
BDBM22766 (preferred) Acetylacetone (source_name) BDBM22766 (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:BDBM22766 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22766 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID31261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)CC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000573/BDB000573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000573/BDB000573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000573/BDB000573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000573/BDB000573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000573/BDB000573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22766 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1