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BDBM50224737

E3L048888
Internal ID: BDB048888
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048888/BDB048888.sdf
Basic Properties
Compound ID
E3L048888
Internal ID
BDB048888
Molecular formula
C15H16N4
Molecular weight
252.321000
Exact mass
252.137497
XLogP
2.9993
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 6900.00000000 nM
2 activity record(s) imported
InChIKey
GLDWLULTSDGYCD-UHFFFAOYSA-N
SMILES
Cc1cnc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1
Aliases
BDBM50224737 (preferred) N,N-dimethyl-4-(6-methyl-3H-imidazo[4,5-b]pyridin-2-yl)benzenamine (source_name) BDBM50224737 (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:BDBM50224737 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224737 Open - 10.1016/j.bmcl.2007.09.076; 10.1016/j.ejmech.2010.10.017 PMID: 17933533; 21093113
PubChem CID44433685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048888/BDB048888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048888/BDB048888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048888/BDB048888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048888/BDB048888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048888/BDB048888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224737 IC50 6900 nM Low DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224737 IC50 6900 nM Low DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1