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BDBM50335608

E3L053003
Internal ID: BDB053003
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053003/BDB053003.sdf
Basic Properties
Compound ID
E3L053003
Internal ID
BDB053003
Molecular formula
C25H29BrN8O
Molecular weight
537.466000
Exact mass
536.164770
XLogP
3.4156
TPSA
89.3500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
GHWIHPCCWVAHLG-UHFFFAOYSA-N
SMILES
Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)no1
Aliases
BDBM50335608 (preferred) 3-[[4-[6-bromo-2-(4-piperazin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (source_name) BDBM50335608 (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:BDBM50335608 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335608 Open - 10.1016/j.ejmech.2010.10.017 PMID: 21093113
PubChem CID25153624 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053003/BDB053003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053003/BDB053003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053003/BDB053003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053003/BDB053003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053003/BDB053003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335608 IC50 10 nM Very high DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1