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BDBM50465481

E3L057196
Internal ID: BDB057196
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057196/BDB057196.sdf
Basic Properties
Compound ID
E3L057196
Internal ID
BDB057196
Molecular formula
C19H17N5O2
Molecular weight
347.378000
Exact mass
347.138225
XLogP
2.6585
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 17300.00000000 nM
1 activity record(s) imported
InChIKey
GDAXNTSQAYYYRQ-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(-c2ccnc(NC3CC3)n2)c[nH]c1=O)c1ccccc1
Aliases
BDBM50465481 (preferred) N-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-2-oxo-1H-pyridin-3-yl]benzamide (source_name) BDBM50465481 (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:BDBM50465481 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465481 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID145988498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(-c2ccnc(NC3CC3)n2)c[nH]c1=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057196/BDB057196.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057196/BDB057196.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057196/BDB057196.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057196/BDB057196.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057196/BDB057196.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465481 Ki 17300 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1