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2,3-Heptanedione

E3L000576
Internal ID: BDB000576
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000576/BDB000576.sdf
Basic Properties
Compound ID
E3L000576
Internal ID
BDB000576
Molecular formula
C7H12O2
Molecular weight
128.171000
Exact mass
128.083730
XLogP
1.3347
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
9 / 0
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
FJPGAMCQJNLTJC-UHFFFAOYSA-N
SMILES
CCCCC(=O)C(C)=O
Aliases
BDBM22769 (preferred) 2,3-Heptanedione (source_name) BDBM22769 (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:BDBM22769 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22769 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID60983 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(=O)C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000576/BDB000576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000576/BDB000576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000576/BDB000576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000576/BDB000576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000576/BDB000576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22769 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1