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3-amino-5-pyrimidin-5-yl-1H-pyridin-2-one

E3L057203
Internal ID: BDB057203
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057203/BDB057203.sdf
Basic Properties
Compound ID
E3L057203
Internal ID
BDB057203
Molecular formula
C9H8N4O
Molecular weight
188.190000
Exact mass
188.069811
XLogP
0.4141
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
Ki unknown 89600.00000000 nM
1 activity record(s) imported
InChIKey
VJSLJXHTFBDLGG-UHFFFAOYSA-N
SMILES
Nc1cc(-c2cncnc2)c[nH]c1=O
Aliases
BDBM50465488 (preferred) 3-amino-5-pyrimidin-5-yl-1H-pyridin-2-one (source_name) BDBM50465488 (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:BDBM50465488 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465488 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID145993958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(-c2cncnc2)c[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057203/BDB057203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057203/BDB057203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057203/BDB057203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057203/BDB057203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057203/BDB057203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465488 Ki 89600 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1