< Back to small molecule database

BDBM50401440

E3L055109
Internal ID: BDB055109
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055109/BDB055109.sdf
Basic Properties
Compound ID
E3L055109
Internal ID
BDB055109
Molecular formula
C19H21BrN8O
Molecular weight
457.336000
Exact mass
456.102169
XLogP
2.7395
TPSA
91.9000
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
QWRJMSZUKHRINI-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5cncn5C)[nH]c34)CC2)no1
Aliases
BDBM50401440 (preferred) 6-Bromo-2-(1-Methyl-1h-Imidazol-5-Yl)-7-{4-[(5-Methyl-1,2-Oxazol-3-Yl)methyl]piperazin-1-Yl}-1h-Imidazo[4,5-B]pyridine (source_name) BDBM50401440 (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:BDBM50401440 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401440 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID70789751 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5cncn5C)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055109/BDB055109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055109/BDB055109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055109/BDB055109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055109/BDB055109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055109/BDB055109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401440 IC50 15 nM High DOI: 10.1021/jm300952s
PMID: 23043539 		1