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2-Methyl-1,3-cyclohexanedione

E3L000579
Internal ID: BDB000579
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000579/BDB000579.sdf
Basic Properties
Compound ID
E3L000579
Internal ID
BDB000579
Molecular formula
C7H10O2
Molecular weight
126.155000
Exact mass
126.068080
XLogP
0.9446
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
9 / 1
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VSGJHHIAMHUZKF-UHFFFAOYSA-N
SMILES
CC1C(=O)CCCC1=O
Aliases
BDBM22772 (preferred) 2-Methyl-1,3-cyclohexanedione (source_name) BDBM22772 (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:BDBM22772 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22772 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID70945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C(=O)CCCC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000579/BDB000579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000579/BDB000579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000579/BDB000579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000579/BDB000579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000579/BDB000579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22772 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1