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Benzophenone

E3L000533
Internal ID: BDB000533
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000533/BDB000533.sdf
Basic Properties
Compound ID
E3L000533
Internal ID
BDB000533
Molecular formula
C13H10O
Molecular weight
182.222000
Exact mass
182.073165
XLogP
2.9176
TPSA
17.0700
HBA / HBD
1 / 0
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RWCCWEUUXYIKHB-UHFFFAOYSA-N
SMILES
O=C(c1ccccc1)c1ccccc1
Aliases
BDBM22726 (preferred) Benzophenone (source_name) BDBM22726 (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:BDBM22726 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22726 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID3102 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccccc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000533/BDB000533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000533/BDB000533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000533/BDB000533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000533/BDB000533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000533/BDB000533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22726 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1