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BDBM661044

E3L033515
Internal ID: BDB033515
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB033515/BDB033515.sdf
Basic Properties
Compound ID
E3L033515
Internal ID
BDB033515
Molecular formula
C25H23FN4O
Molecular weight
414.484000
Exact mass
414.185590
XLogP
5.3992
TPSA
69.8100
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7.90000000 nM
2 activity record(s) imported
InChIKey
JLALVTVAANNEMH-UHFFFAOYSA-N
SMILES
O=C(CCc1ccccc1)Nc1cc(NCc2ccc(-c3cn[nH]c3)cc2)ccc1F
Aliases
BDBM661044 (preferred) N-(5-((4-(1H-Pyrazol-4-yl)benzyl)amino)-2-fluorophenyl)-3-phenylpropanamide (source_name) BDBM661044 (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:BDBM661044 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM661044 Open - 10.7270/Q2K93CTF
PubChem CID163286482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1ccccc1)Nc1cc(NCc2ccc(-c3cn[nH]c3)cc2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033515/BDB033515.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033515/BDB033515.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033515/BDB033515.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033515/BDB033515.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033515/BDB033515.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM661044 IC50 6899 nM Low DOI: 10.7270/Q2K93CTF 1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM661044 IC50 7.9 nM Very high DOI: 10.7270/Q2K93CTF 1