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1-Methyl-2,3-cyclohexadione

E3L000578
Internal ID: BDB000578
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000578/BDB000578.sdf
Basic Properties
Compound ID
E3L000578
Internal ID
BDB000578
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
JDXJKLGWPNXSHL-UHFFFAOYSA-N
SMILES
CC1CCCC(=O)C1=O
Aliases
BDBM22771 (preferred) 1-Methyl-2,3-cyclohexadione (source_name) BDBM22771 (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:BDBM22771 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22771 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID3321360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCC(=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000578/BDB000578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000578/BDB000578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000578/BDB000578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000578/BDB000578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000578/BDB000578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22771 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1