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BDBM50224756

E3L048907
Internal ID: BDB048907
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048907/BDB048907.sdf
Basic Properties
Compound ID
E3L048907
Internal ID
BDB048907
Molecular formula
C20H18N4O
Molecular weight
330.391000
Exact mass
330.148061
XLogP
4.0635
TPSA
65.0400
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 18000.00000000 nM
1 activity record(s) imported
InChIKey
BLPQAVCUNCMBIR-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(-c4cccc(O)c4)cc3[nH]2)cc1
Aliases
BDBM50224756 (preferred) 3-(2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-6-yl)phenol (source_name) BDBM50224756 (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:BDBM50224756 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224756 Open - 10.1016/j.bmcl.2007.09.076 PMID: 17933533
PubChem CID44433688 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(-c2nc3ncc(-c4cccc(O)c4)cc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048907/BDB048907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048907/BDB048907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048907/BDB048907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048907/BDB048907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048907/BDB048907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224756 IC50 18000 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1