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N-[(3-methoxyphenyl)methyl]-3-pyridin-4-ylbenzamide

E3L064994
Internal ID: BDB064994
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064994/BDB064994.sdf
Basic Properties
Compound ID
E3L064994
Internal ID
BDB064994
Molecular formula
C20H18N2O2
Molecular weight
318.376000
Exact mass
318.136828
XLogP
3.6872
TPSA
51.2200
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 13580.00000000 nM
1 activity record(s) imported
InChIKey
CCYVUMXIKSUOBH-UHFFFAOYSA-N
SMILES
COc1cccc(CNC(=O)c2cccc(-c3ccncc3)c2)c1
Aliases
BDBM50644683 (preferred) N-[(3-methoxyphenyl)methyl]-3-pyridin-4-ylbenzamide (source_name) BDBM50644683 (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:BDBM50644683 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644683 Open - 10.7270/Q2W95FV8 PMID: 38460487
PubChem CID177383263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNC(=O)c2cccc(-c3ccncc3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064994/BDB064994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064994/BDB064994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064994/BDB064994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064994/BDB064994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064994/BDB064994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50644683 IC50 13580 nM Low DOI: 10.7270/Q2W95FV8
PMID: 38460487 		1