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BDBM50465494

E3L057209
Internal ID: BDB057209
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057209/BDB057209.sdf
Basic Properties
Compound ID
E3L057209
Internal ID
BDB057209
Molecular formula
C17H11F2N3O2
Molecular weight
327.290000
Exact mass
327.081933
XLogP
2.9674
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VLOYAVOIPFPJLB-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1cc(F)cc(F)c1
Aliases
BDBM50465494 (preferred) 3,5-difluoro-N-(2-oxo-5-pyridin-4-yl-1H-pyridin-3-yl)benzamide (source_name) BDBM50465494 (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:BDBM50465494 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465494 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID11631251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1cc(F)cc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057209/BDB057209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057209/BDB057209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057209/BDB057209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057209/BDB057209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057209/BDB057209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50465494 Ki >100000 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1