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3-amino-5-quinolin-4-yl-1H-pyridin-2-one

E3L057199
Internal ID: BDB057199
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057199/BDB057199.sdf
Basic Properties
Compound ID
E3L057199
Internal ID
BDB057199
Molecular formula
C14H11N3O
Molecular weight
237.262000
Exact mass
237.090212
XLogP
2.1723
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 76300.00000000 nM
1 activity record(s) imported
InChIKey
LCLRACQFTGWEPR-UHFFFAOYSA-N
SMILES
Nc1cc(-c2ccnc3ccccc23)c[nH]c1=O
Aliases
BDBM50465484 (preferred) 3-amino-5-quinolin-4-yl-1H-pyridin-2-one (source_name) BDBM50465484 (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:BDBM50465484 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465484 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID57111159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(-c2ccnc3ccccc23)c[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057199/BDB057199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057199/BDB057199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057199/BDB057199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057199/BDB057199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057199/BDB057199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465484 Ki 76300 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1