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BDBM50401426

E3L055095
Internal ID: BDB055095
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055095/BDB055095.sdf
Basic Properties
Compound ID
E3L055095
Internal ID
BDB055095
Molecular formula
C26H30ClFN8O
Molecular weight
525.032000
Exact mass
524.221513
XLogP
3.7878
TPSA
80.5600
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
OKSCRFTUADBBFT-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5F)[nH]c34)CC2)no1
Aliases
BDBM50401426 (preferred) 3-[[4-[6-chloro-2-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (source_name) BDBM50401426 (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:BDBM50401426 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401426 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID71450374 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5F)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055095/BDB055095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055095/BDB055095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055095/BDB055095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055095/BDB055095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055095/BDB055095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401426 IC50 87 nM High DOI: 10.1021/jm300952s
PMID: 23043539 		1