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4-(2-Oxo-2-phenylacetyl)benzoic acid

E3L000543
Internal ID: BDB000543
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000543/BDB000543.sdf
Basic Properties
Compound ID
E3L000543
Internal ID
BDB000543
Molecular formula
C15H10O4
Molecular weight
254.241000
Exact mass
254.057909
XLogP
2.4504
TPSA
71.4400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Ki unknown 72.00000000 nM
1 activity record(s) imported
InChIKey
MWJHDSAAGSURCA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
Aliases
BDBM22736 (preferred) 4-(2-Oxo-2-phenylacetyl)benzoic acid (source_name) BDBM22736 (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:BDBM22736 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22736 Open - 10.1021/jm049011j PMID: 15828829
PubChem CID2385968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000543/BDB000543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000543/BDB000543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000543/BDB000543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000543/BDB000543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000543/BDB000543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22736 Ki 72 nM High DOI: 10.1021/jm049011j
PMID: 15828829 		1