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BDBM50318577

E3L052471
Internal ID: BDB052471
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052471/BDB052471.sdf
Basic Properties
Compound ID
E3L052471
Internal ID
BDB052471
Molecular formula
C26H28ClN7O
Molecular weight
490.011000
Exact mass
489.204386
XLogP
4.1050
TPSA
80.3900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 115.00000000 nM
2 activity record(s) imported
InChIKey
ATFCZBWLRVVWDU-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1
Aliases
BDBM50318577 (preferred) 2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-phenylacetamide (source_name) BDBM50318577 (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:BDBM50318577 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318577 Open - 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 21093113; 20565112
PubChem CID46868352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052471/BDB052471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052471/BDB052471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052471/BDB052471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052471/BDB052471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052471/BDB052471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318577 IC50 115 nM Moderate DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318577 IC50 115 nM Moderate DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1