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BDBM50432398

E3L055866
Internal ID: BDB055866
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055866/BDB055866.sdf
Basic Properties
Compound ID
E3L055866
Internal ID
BDB055866
Molecular formula
C22H21N7O3
Molecular weight
431.456000
Exact mass
431.170588
XLogP
3.1643
TPSA
115.4400
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 360.00000000 nM
1 activity record(s) imported
InChIKey
IFFBOVLYGJAFKB-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1
Aliases
BDBM50432398 (preferred) N-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-B]pyridazin-6-Yl}oxy)phenyl]-1,3-Dimethyl-1h-Pyrazole-5-Carboxamide (source_name) BDBM50432398 (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:BDBM50432398 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50432398 Open - 10.1016/j.bmc.2013.04.042 PMID: 23755884
PubChem CID57505507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)cn4n3)c2)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055866/BDB055866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055866/BDB055866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055866/BDB055866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055866/BDB055866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055866/BDB055866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50432398 IC50 360 nM Moderate DOI: 10.1016/j.bmc.2013.04.042
PMID: 23755884 		1