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1,2-Bis(2,4,6-trimethylphenyl)ethane-1,2-dione

E3L000656
Internal ID: BDB000656
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000656/BDB000656.sdf
Basic Properties
Compound ID
E3L000656
Internal ID
BDB000656
Molecular formula
C20H22O2
Molecular weight
294.394000
Exact mass
294.161980
XLogP
4.6027
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
Ki unknown 4040.00000000 nM
1 activity record(s) imported
InChIKey
WCDCASRNSNBIFI-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(C(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1
Aliases
BDBM22849 (preferred) 1,2-Bis(2,4,6-trimethylphenyl)ethane-1,2-dione (source_name) BDBM22849 (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:BDBM22849 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22849 Open - 10.1021/jm0706867 PMID: 17941623
PubChem CID1972026 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(C(=O)C(=O)c2c(C)cc(C)cc2C)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000656/BDB000656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000656/BDB000656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000656/BDB000656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000656/BDB000656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000656/BDB000656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22849 Ki 4040 nM Low DOI: 10.1021/jm0706867
PMID: 17941623 		1