< Back to small molecule database

BDBM50465490

E3L057205
Internal ID: BDB057205
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057205/BDB057205.sdf
Basic Properties
Compound ID
E3L057205
Internal ID
BDB057205
Molecular formula
C14H17N3O
Molecular weight
243.310000
Exact mass
243.137162
XLogP
1.6857
TPSA
62.1200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
JGAZGCRIIOXDNT-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2c[nH]c(=O)c(N)c2)cc1
Aliases
BDBM50465490 (preferred) 3-amino-5-[4-[(dimethylamino)methyl]phenyl]-1H-pyridin-2-one (source_name) BDBM50465490 (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:BDBM50465490 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465490 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID145980334 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2c[nH]c(=O)c(N)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057205/BDB057205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057205/BDB057205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057205/BDB057205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057205/BDB057205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057205/BDB057205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465490 Ki >100000 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1