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3,5-Di-tert-butyl-1,2-benzoquinone

E3L000582
Internal ID: BDB000582
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000582/BDB000582.sdf
Basic Properties
Compound ID
E3L000582
Internal ID
BDB000582
Molecular formula
C14H20O2
Molecular weight
220.312000
Exact mass
220.146330
XLogP
3.0832
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
16 / 1
Activity summary
Ki unknown 1350.00000000 nM
1 activity record(s) imported
InChIKey
NOUZOVBGCDDMSX-UHFFFAOYSA-N
SMILES
CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1
Aliases
BDBM22775 (preferred) 3,5-Di-tert-butyl-1,2-benzoquinone (source_name) BDBM22775 (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:BDBM22775 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22775 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID76915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000582/BDB000582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000582/BDB000582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000582/BDB000582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000582/BDB000582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000582/BDB000582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22775 Ki 1350 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1