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BDBM50335611

E3L053006
Internal ID: BDB053006
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053006/BDB053006.sdf
Basic Properties
Compound ID
E3L053006
Internal ID
BDB053006
Molecular formula
C25H25BrN8O
Molecular weight
533.434000
Exact mass
532.133470
XLogP
4.2508
TPSA
91.9000
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
GJXNCIVQXIAUQN-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(Cn6cccn6)cc5)[nH]c34)CC2)no1
Aliases
BDBM50335611 (preferred) 3-((4-(2-(4-((1H-pyrazol-1-yl)methyl)phenyl)-6-bromo-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)methyl)-5-methylisoxazole (source_name) BDBM50335611 (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:BDBM50335611 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335611 Open - 10.1016/j.ejmech.2010.10.017 PMID: 21093113
PubChem CID46868087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(Cn6cccn6)cc5)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053006/BDB053006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053006/BDB053006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053006/BDB053006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053006/BDB053006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053006/BDB053006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335611 IC50 10 nM Very high DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1