< Back to small molecule database

Butanedione

E3L000532
Internal ID: BDB000532
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000532/BDB000532.sdf
Basic Properties
Compound ID
E3L000532
Internal ID
BDB000532
Molecular formula
C4H6O2
Molecular weight
86.090000
Exact mass
86.036779
XLogP
0.1644
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
6 / 0
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
QSJXEFYPDANLFS-UHFFFAOYSA-N
SMILES
CC(=O)C(C)=O
Aliases
BDBM22725 (preferred) Butanedione (source_name) BDBM22725 (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:BDBM22725 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22725 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000532/BDB000532.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000532/BDB000532.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000532/BDB000532.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000532/BDB000532.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000532/BDB000532.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22725 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1