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5-Hydroxy-3-(4-trifluoromethoxyphenyl)benzoic acid

E3L065198
Internal ID: BDB065198
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB065198/BDB065198.sdf
Basic Properties
Compound ID
E3L065198
Internal ID
BDB065198
Molecular formula
C14H9F3O4
Molecular weight
298.216000
Exact mass
298.045293
XLogP
3.6560
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 2
Activity summary
Kd unknown 145000.00000000 nM
1 activity record(s) imported
InChIKey
GTYQGKSQYCEYBH-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(O)cc(-c2ccc(OC(F)(F)F)cc2)c1
Aliases
BDBM50648050 (preferred) 5-Hydroxy-3-(4-trifluoromethoxyphenyl)benzoic acid (source_name) BDBM50648050 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648050 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648050 Open - 10.7270/Q2FN1BXT PMID: 39190548
PubChem CID53228257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(O)cc(-c2ccc(OC(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065198/BDB065198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065198/BDB065198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065198/BDB065198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065198/BDB065198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065198/BDB065198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50648050 Kd 145000 nM Low DOI: 10.7270/Q2FN1BXT
PMID: 39190548 		1