< Back to small molecule database

BDBM50224753

E3L048904
Internal ID: BDB048904
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048904/BDB048904.sdf
Basic Properties
Compound ID
E3L048904
Internal ID
BDB048904
Molecular formula
C22H20N4O
Molecular weight
356.429000
Exact mass
356.163711
XLogP
4.5605
TPSA
61.8800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 9000.00000000 nM
2 activity record(s) imported
InChIKey
DGOXZRXHOSLBIX-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(-c2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)c1
Aliases
BDBM50224753 (preferred) 1-(3-(2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-6-yl)phenyl)ethanone (source_name) BDBM50224753 (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:BDBM50224753 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224753 Open - 10.1016/j.bmcl.2007.09.076; 10.1016/j.ejmech.2010.10.017 PMID: 17933533; 21093113
PubChem CID44433689 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(-c2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048904/BDB048904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048904/BDB048904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048904/BDB048904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048904/BDB048904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048904/BDB048904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224753 IC50 9000 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224753 IC50 9000 nM Low DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1