< Back to small molecule database

BDBM50224734

E3L048886
Internal ID: BDB048886
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048886/BDB048886.sdf
Basic Properties
Compound ID
E3L048886
Internal ID
BDB048886
Molecular formula
C23H25ClN8OS
Molecular weight
497.028000
Exact mass
496.156056
XLogP
3.5615
TPSA
93.2800
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 42.00000000 nM
3 activity record(s) imported
InChIKey
QYKHWEFPFAGNEV-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1
Aliases
BDBM50224734 (preferred) 2-(4-(6-chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo(4,5-b)pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide (source_name) BDBM50224734 (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:BDBM50224734 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224734 Open - 10.1016/j.bmcl.2007.09.076; 10.1016/j.ejmech.2010.10.017; 10.1021/jm100262j PMID: 17933533; 21093113; 20565112
PubChem CID16202152 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)Nc5nccs5)CC4)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048886/BDB048886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048886/BDB048886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048886/BDB048886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048886/BDB048886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048886/BDB048886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224734 IC50 42 nM High DOI: 10.1021/jm100262j
PMID: 20565112 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224734 IC50 42 nM High DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50224734 IC50 42 nM High DOI: 10.1016/j.bmcl.2007.09.076
PMID: 17933533 		1