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2-(4-(piperidin-2-yl)phenyl)-3H-imidazo[4,5-b]pyridine

E3L048902
Internal ID: BDB048902
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048902/BDB048902.sdf
Basic Properties
Compound ID
E3L048902
Internal ID
BDB048902
Molecular formula
C17H18N4
Molecular weight
278.359000
Exact mass
278.153147
XLogP
3.4395
TPSA
53.6000
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
OJJFXGWUZGXUPJ-UHFFFAOYSA-N
SMILES
c1cnc2nc(-c3ccc(C4CCCCN4)cc3)[nH]c2c1
Aliases
BDBM50224751 (preferred) 2-(4-(piperidin-2-yl)phenyl)-3H-imidazo[4,5-b]pyridine (source_name) BDBM50224751 (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:BDBM50224751 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224751 Open - 10.1016/j.bmcl.2007.09.076 PMID: 17933533
PubChem CID44433682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cnc2nc(-c3ccc(C4CCCCN4)cc3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048902/BDB048902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048902/BDB048902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048902/BDB048902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048902/BDB048902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048902/BDB048902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224751 IC50 4400 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1