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BDBM50401442

E3L055111
Internal ID: BDB055111
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB055111/BDB055111.sdf
Basic Properties
Compound ID
E3L055111
Internal ID
BDB055111
Molecular formula
C28H35BrN8O2
Molecular weight
595.546000
Exact mass
594.206634
XLogP
3.7744
TPSA
89.7900
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
HDSVJYMJPXJMOL-UHFFFAOYSA-N
SMILES
COCCN1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1
Aliases
BDBM50401442 (preferred) 3-[[4-[6-bromo-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole (source_name) BDBM50401442 (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:BDBM50401442 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50401442 Open - 10.1021/jm300952s PMID: 23043539
PubChem CID71461167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055111/BDB055111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055111/BDB055111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055111/BDB055111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055111/BDB055111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055111/BDB055111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50401442 IC50 12 nM High DOI: 10.1021/jm300952s
PMID: 23043539 		1