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BDBM50358289

E3L053874
Internal ID: BDB053874
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053874/BDB053874.sdf
Basic Properties
Compound ID
E3L053874
Internal ID
BDB053874
Molecular formula
C21H15N5O
Molecular weight
353.385000
Exact mass
353.127660
XLogP
3.2236
TPSA
75.9400
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UKMNXWVOVNJJBT-UHFFFAOYSA-N
SMILES
O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12
Aliases
BDBM50358289 (preferred) 5-(6-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-ylmethyl)-2H-isoquinolin-1-one (source_name) BDBM50358289 (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:BDBM50358289 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50358289 Open - 10.1016/j.bmcl.2011.09.066 PMID: 22001029
PubChem CID54764326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]ccc2c(Cc3nnc4ccc(-c5ccccc5)nn34)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053874/BDB053874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053874/BDB053874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053874/BDB053874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053874/BDB053874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053874/BDB053874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50358289 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.09.066
PMID: 22001029 		1