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BDBM50444593

E3L056475
Internal ID: BDB056475
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056475/BDB056475.sdf
Basic Properties
Compound ID
E3L056475
Internal ID
BDB056475
Molecular formula
C28H30N6O3
Molecular weight
498.587000
Exact mass
498.237939
XLogP
3.2564
TPSA
94.2800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 40000.00000000 nM
1 activity record(s) imported
InChIKey
PCTRLDFLNMQXLS-UHFFFAOYSA-N
SMILES
CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21
Aliases
BDBM50444593 (preferred) 3-[1-(3-Morpholin-4-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]-4-(1-propan-2-ylindol-3-yl)pyrrole-2,5-dione (source_name) BDBM50444593 (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:BDBM50444593 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444593 Open - 10.1016/j.ejmech.2013.07.046 PMID: 23994329
PubChem CID72708901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056475/BDB056475.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056475/BDB056475.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056475/BDB056475.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056475/BDB056475.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056475/BDB056475.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50444593 IC50 >40000 nM Low DOI: 10.1016/j.ejmech.2013.07.046
PMID: 23994329 		1