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3-Methyl-1,2-cyclopentanedione

E3L000574
Internal ID: BDB000574
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000574/BDB000574.sdf
Basic Properties
Compound ID
E3L000574
Internal ID
BDB000574
Molecular formula
C6H8O2
Molecular weight
112.128000
Exact mass
112.052429
XLogP
0.5545
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
8 / 1
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
OACYKCIZDVVNJL-UHFFFAOYSA-N
SMILES
CC1CCC(=O)C1=O
Aliases
BDBM22767 (preferred) 3-Methyl-1,2-cyclopentanedione (source_name) BDBM22767 (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:BDBM22767 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22767 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID61209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCC(=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000574/BDB000574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000574/BDB000574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000574/BDB000574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000574/BDB000574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000574/BDB000574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22767 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1