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BDBM50536790

E3L059784
Internal ID: BDB059784
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB059784/BDB059784.sdf
Basic Properties
Compound ID
E3L059784
Internal ID
BDB059784
Molecular formula
C24H20FN3O2
Molecular weight
401.441000
Exact mass
401.153955
XLogP
4.8484
TPSA
56.1500
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8300.00000000 nM
1 activity record(s) imported
InChIKey
HVEABAGWWBLXHR-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2F)cc1
Aliases
BDBM50536790 (preferred) N-[(2-fluorophenyl)methoxy]-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide (source_name) BDBM50536790 (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:BDBM50536790 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536790 Open - 10.1016/j.bmc.2016.08.002 PMID: 27515719
PubChem CID132601725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059784/BDB059784.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059784/BDB059784.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059784/BDB059784.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059784/BDB059784.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059784/BDB059784.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50536790 IC50 8300 nM Low DOI: 10.1016/j.bmc.2016.08.002
PMID: 27515719 		1