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Ethanedione, dicyclohexyl-

E3L000657
Internal ID: BDB000657
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000657/BDB000657.sdf
Basic Properties
Compound ID
E3L000657
Internal ID
BDB000657
Molecular formula
C14H22O2
Molecular weight
222.328000
Exact mass
222.161980
XLogP
3.2852
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
16 / 2
Activity summary
Ki unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
ZWDFMOMBVDVEHE-UHFFFAOYSA-N
SMILES
O=C(C(=O)C1CCCCC1)C1CCCCC1
Aliases
BDBM22850 (preferred) Ethanedione, dicyclohexyl- (source_name) BDBM22850 (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:BDBM22850 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22850 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID11806279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=O)C1CCCCC1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000657/BDB000657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000657/BDB000657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000657/BDB000657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000657/BDB000657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000657/BDB000657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22850 Ki 5 nM Very high DOI: 10.1021/jm0706867
PMID: 17941623 		1