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

E3L053008
Internal ID: BDB053008
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053008/BDB053008.sdf
Basic Properties
Compound ID
E3L053008
Internal ID
BDB053008
Molecular formula
C17H12N4
Molecular weight
272.311000
Exact mass
272.106196
XLogP
3.6869
TPSA
54.4600
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
IC50 unknown 4400.00000000 nM
1 activity record(s) imported
InChIKey
FSOUOWBCYIGXPT-UHFFFAOYSA-N
SMILES
c1ccc(-c2ccc(-c3nc4ncccc4[nH]3)cc2)nc1
Aliases
BDBM50335613 (preferred) 2-(4-(pyridin-2-yl)phenyl)-3H-imidazo[4,5-b]pyridine (source_name) BDBM50335613 (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:BDBM50335613 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335613 Open - 10.1016/j.ejmech.2010.10.017 PMID: 21093113
PubChem CID53316509 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2ccc(-c3nc4ncccc4[nH]3)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053008/BDB053008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053008/BDB053008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053008/BDB053008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053008/BDB053008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053008/BDB053008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335613 IC50 4400 nM Low DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1