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BDBM50335607

E3L053002
Internal ID: BDB053002
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053002/BDB053002.sdf
Basic Properties
Compound ID
E3L053002
Internal ID
BDB053002
Molecular formula
C29H27BrN6O2
Molecular weight
571.479000
Exact mass
570.137886
XLogP
5.8756
TPSA
91.1500
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
YWPBJAFQNSHTDM-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(-c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)c1
Aliases
BDBM50335607 (preferred) 1-[3-[4-[6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]phenyl]ethanone (source_name) BDBM50335607 (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:BDBM50335607 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335607 Open - 10.1016/j.ejmech.2010.10.017 PMID: 21093113
PubChem CID53321767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(-c2ccc(-c3nc4ncc(Br)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053002/BDB053002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053002/BDB053002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053002/BDB053002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053002/BDB053002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053002/BDB053002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335607 IC50 14 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1