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BDBM50318570

E3L052464
Internal ID: BDB052464
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052464/BDB052464.sdf
Basic Properties
Compound ID
E3L052464
Internal ID
BDB052464
Molecular formula
C23H25BrN8OS
Molecular weight
541.479000
Exact mass
540.105541
XLogP
3.6706
TPSA
93.2800
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 55.00000000 nM
2 activity record(s) imported
InChIKey
CPMOSBBQHLDNNM-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
Aliases
BDBM50318570 (preferred) 2-(4-(6-bromo-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide (source_name) BDBM50318570 (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:BDBM50318570 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318570 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID23585422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(-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/BDB052464/BDB052464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052464/BDB052464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052464/BDB052464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052464/BDB052464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052464/BDB052464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318570 IC50 55 nM High DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318570 IC50 55 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1