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BDBM50258287

E3L050057
Internal ID: BDB050057
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050057/BDB050057.sdf
Basic Properties
Compound ID
E3L050057
Internal ID
BDB050057
Molecular formula
C17H17F3N6
Molecular weight
362.359000
Exact mass
362.146679
XLogP
2.9740
TPSA
67.1400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
SENFEQVLOFSJFU-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
Aliases
BDBM50258287 (preferred) N-(piperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (source_name) BDBM50258287 (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:BDBM50258287 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50258287 Open - 10.1016/j.bmcl.2009.04.061 PMID: 19414255
PubChem CID44219632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050057/BDB050057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050057/BDB050057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050057/BDB050057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050057/BDB050057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050057/BDB050057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50258287 Ki 800 nM Moderate DOI: 10.1016/j.bmcl.2009.04.061
PMID: 19414255 		1