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BDBM50401449

E3L055118
Internal ID: BDB055118
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055118/BDB055118.sdf
Basic Properties
Compound ID
E3L055118
Internal ID
BDB055118
Molecular formula
C20H22BrN7O2
Molecular weight
472.347000
Exact mass
471.101835
XLogP
3.6109
TPSA
100.1100
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
CTCCPCJJBBXFHA-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5nc(C)oc5C)[nH]c34)CC2)no1
Aliases
BDBM50401449 (preferred) 4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-2,5-dimethyl-1,3-oxazole (source_name) BDBM50401449 (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:BDBM50401449 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401449 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID71456036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5nc(C)oc5C)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055118/BDB055118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055118/BDB055118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055118/BDB055118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055118/BDB055118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055118/BDB055118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401449 IC50 2200 nM Low DOI: 10.1021/jm300952s
PMID: 23043539 		1