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BDBM50224757

E3L048908
Internal ID: BDB048908
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048908/BDB048908.sdf
Basic Properties
Compound ID
E3L048908
Internal ID
BDB048908
Molecular formula
C21H20N4O
Molecular weight
344.418000
Exact mass
344.163711
XLogP
4.3665
TPSA
54.0400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 20000.00000000 nM
2 activity record(s) imported
InChIKey
LMDQKFVXYFATNQ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)cc1
Aliases
BDBM50224757 (preferred) 4-(6-(4-methoxyphenyl)-3H-imidazo[4,5-b]pyridin-2-yl)-N,N-dimethylbenzenamine (source_name) BDBM50224757 (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:BDBM50224757 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224757 Open - 10.1016/j.bmcl.2007.09.076; 10.1016/j.ejmech.2010.10.017 PMID: 17933533; 21093113
PubChem CID44433686 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2cnc3nc(-c4ccc(N(C)C)cc4)[nH]c3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048908/BDB048908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048908/BDB048908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048908/BDB048908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048908/BDB048908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048908/BDB048908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224757 IC50 20000 nM Low DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224757 IC50 20000 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1