< Back to small molecule database

N-(6-Oxo-1,6-Dihydro-3,4'-Bipyridin-5-Yl)benzamide

E3L053215
Internal ID: BDB053215
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053215/BDB053215.sdf
Basic Properties
Compound ID
E3L053215
Internal ID
BDB053215
Molecular formula
C17H13N3O2
Molecular weight
291.310000
Exact mass
291.100777
XLogP
2.6892
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 3300.00000000 nM
1 activity record(s) imported
InChIKey
KASWEFFYPLWMCM-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccc1
Aliases
BDBM50341532 (preferred) N-(6-Oxo-1,6-Dihydro-3,4'-Bipyridin-5-Yl)benzamide (source_name) BDBM50341532 (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:BDBM50341532 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341532 Open - 10.1016/j.bmc.2018.04.033 PMID: 29764757
PubChem CID11623444 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)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053215/BDB053215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053215/BDB053215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053215/BDB053215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053215/BDB053215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053215/BDB053215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50341532 Ki 3300 nM Low DOI: 10.1016/j.bmc.2018.04.033
PMID: 29764757 		1