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BDBM50335617

E3L053012
Internal ID: BDB053012
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053012/BDB053012.sdf
Basic Properties
Compound ID
E3L053012
Internal ID
BDB053012
Molecular formula
C27H30BrN7O
Molecular weight
548.489000
Exact mass
547.169521
XLogP
3.9368
TPSA
73.4100
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
NHYFIOPAILUTFS-UHFFFAOYSA-N
SMILES
Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2ccncc2)CC1
Aliases
BDBM50335617 (preferred) 4-(4-(6-bromo-7-(4-(pyridin-4-ylmethyl)piperazin-1-yl)-3H-imidazo[4,5-b]pyridin-2-yl)benzyl)morpholine (source_name) BDBM50335617 (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:BDBM50335617 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335617 Open - 10.1016/j.ejmech.2010.10.017 PMID: 21093113
PubChem CID53317837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1cnc2nc(-c3ccc(CN4CCOCC4)cc3)[nH]c2c1N1CCN(Cc2ccncc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053012/BDB053012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053012/BDB053012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053012/BDB053012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053012/BDB053012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053012/BDB053012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335617 IC50 5 nM Very high DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1