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BDBM50318604

E3L052498
Internal ID: BDB052498
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052498/BDB052498.sdf
Basic Properties
Compound ID
E3L052498
Internal ID
BDB052498
Molecular formula
C24H28BrN7O
Molecular weight
510.440000
Exact mass
509.153871
XLogP
4.0676
TPSA
77.3200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
MAAOTDJLPPSMRD-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN(C)C)cc5)[nH]c34)CC2)no1
Aliases
BDBM50318604 (preferred) 1-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-N,N-dimethylmethanamine (source_name) BDBM50318604 (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:BDBM50318604 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318604 Open - 10.1021/jm100262j PMID: 20565112
PubChem CID25153837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(CN(C)C)cc5)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052498/BDB052498.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052498/BDB052498.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052498/BDB052498.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052498/BDB052498.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052498/BDB052498.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318604 IC50 14 nM High DOI: 10.1021/jm100262j
PMID: 20565112 		1