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2,2',4,4'-Tetrahydroxybenzil

E3L000561
Internal ID: BDB000561
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000561/BDB000561.sdf
Basic Properties
Compound ID
E3L000561
Internal ID
BDB000561
Molecular formula
C14H10O6
Molecular weight
274.228000
Exact mass
274.047738
XLogP
1.5746
TPSA
115.0600
HBA / HBD
6 / 4
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
Ki unknown 1730.00000000 nM
1 activity record(s) imported
InChIKey
NGWYJYHAFLMHNW-UHFFFAOYSA-N
SMILES
O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
Aliases
BDBM22754 (preferred) 2,2',4,4'-Tetrahydroxybenzil (source_name) BDBM22754 (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:BDBM22754 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22754 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID219592 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000561/BDB000561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000561/BDB000561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000561/BDB000561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000561/BDB000561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000561/BDB000561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22754 Ki 1730 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1