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N-[(3,5-difluorophenyl)methyl]-3-pyridin-4-ylbenzamide

E3L064995
Internal ID: BDB064995
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064995/BDB064995.sdf
Basic Properties
Compound ID
E3L064995
Internal ID
BDB064995
Molecular formula
C19H14F2N2O
Molecular weight
324.330000
Exact mass
324.107420
XLogP
3.9568
TPSA
41.9900
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 8810.00000000 nM
1 activity record(s) imported
InChIKey
HVRRCGODGWSXOX-UHFFFAOYSA-N
SMILES
O=C(NCc1cc(F)cc(F)c1)c1cccc(-c2ccncc2)c1
Aliases
BDBM50644684 (preferred) N-[(3,5-difluorophenyl)methyl]-3-pyridin-4-ylbenzamide (source_name) BDBM50644684 (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:BDBM50644684 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644684 Open - 10.7270/Q2W95FV8 PMID: 38460487
PubChem CID177383264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCc1cc(F)cc(F)c1)c1cccc(-c2ccncc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064995/BDB064995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064995/BDB064995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064995/BDB064995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064995/BDB064995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064995/BDB064995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644684 IC50 8810 nM Low DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1