< Back to small molecule database

BDBM50318580

E3L052474
Internal ID: BDB052474
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052474/BDB052474.sdf
Basic Properties
Compound ID
E3L052474
Internal ID
BDB052474
Molecular formula
C25H26BrN7O
Molecular weight
520.435000
Exact mass
519.138221
XLogP
4.8075
TPSA
80.3900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 277.00000000 nM
1 activity record(s) imported
InChIKey
BBGHGXDFMUZCHT-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(C(=O)Nc5ccccc5)CC4)c3[nH]2)cc1
Aliases
BDBM50318580 (preferred) 4-(6-bromo-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)-N-phenylpiperazine-1-carboxamide (source_name) BDBM50318580 (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:BDBM50318580 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50318580 Open - 10.1021/jm100262j PMID: 20565112
PubChem CID46868505 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(C(=O)Nc5ccccc5)CC4)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052474/BDB052474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052474/BDB052474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052474/BDB052474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052474/BDB052474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052474/BDB052474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50318580 IC50 277 nM Moderate DOI: 10.1021/jm100262j
PMID: 20565112 		1