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BDBM50318572

E3L052466
Internal ID: BDB052466
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052466/BDB052466.sdf
Basic Properties
Compound ID
E3L052466
Internal ID
BDB052466
Molecular formula
C24H27BrN8OS
Molecular weight
555.506000
Exact mass
554.121191
XLogP
3.6662
TPSA
93.2800
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
FZHMGMAFTBBYMC-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
Aliases
BDBM50318572 (preferred) 2-{4-[6-Bromo-2-(4-dimethylaminomethylphenyl)-3H-imidazo[4,5-b]pyridin-7-yl]-piperazin-1-yl}-N-thiazol-2-yl-acetamide (source_name) BDBM50318572 (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:BDBM50318572 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318572 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46867947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052466/BDB052466.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052466/BDB052466.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052466/BDB052466.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052466/BDB052466.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052466/BDB052466.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318572 IC50 16 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318572 IC50 16 nM High DOI: 10.1021/jm100262j
PMID: 20565112 		1