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BDBM50401448

E3L055117
Internal ID: BDB055117
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055117/BDB055117.sdf
Basic Properties
Compound ID
E3L055117
Internal ID
BDB055117
Molecular formula
C22H25ClN8O
Molecular weight
452.950000
Exact mass
452.183985
XLogP
3.5078
TPSA
91.9000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
URZPCWPXUTVDHJ-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cn(C)nc5C5CC5)[nH]c34)CC2)no1
Aliases
BDBM50401448 (preferred) 3-[[4-[6-chloro-2-(3-cyclopropyl-1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (source_name) BDBM50401448 (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:BDBM50401448 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401448 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID71459407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cn(C)nc5C5CC5)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055117/BDB055117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055117/BDB055117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055117/BDB055117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055117/BDB055117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055117/BDB055117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401448 IC50 4 nM Very high DOI: 10.1021/jm300952s
PMID: 23043539 		1