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2-(3-Bromophenyl)-8-Fluoroquinoline-4-Carboxylic Acid

E3L064997
Internal ID: BDB064997
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064997/BDB064997.sdf
Basic Properties
Compound ID
E3L064997
Internal ID
BDB064997
Molecular formula
C16H9BrFNO2
Molecular weight
346.155000
Exact mass
344.980069
XLogP
4.5016
TPSA
50.1900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 3170.00000000 nM
2 activity record(s) imported
InChIKey
AONAJNHHHRKZDU-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(-c2cccc(Br)c2)nc2c(F)cccc12
Aliases
BDBM50644686 (preferred) 2-(3-Bromophenyl)-8-Fluoroquinoline-4-Carboxylic Acid (source_name) BDBM50644686 (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:BDBM50644686 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644686 Open - 10.7270/Q2W95FV8 PMID: 38460487
PubChem CID80043125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(-c2cccc(Br)c2)nc2c(F)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064997/BDB064997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064997/BDB064997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064997/BDB064997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064997/BDB064997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064997/BDB064997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644686 IC50 3170 nM Low DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644686 IC50 <20000 nM Uncertain DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1