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BDBM50264550

E3L050338
Internal ID: BDB050338
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050338/BDB050338.sdf
Basic Properties
Compound ID
E3L050338
Internal ID
BDB050338
Molecular formula
C25H30N4O2
Molecular weight
418.541000
Exact mass
418.236876
XLogP
3.4847
TPSA
60.6000
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
YUDPJZYRAIXXMD-UHFFFAOYSA-N
SMILES
CCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1
Aliases
BDBM50264550 (preferred) 7-(5-(3-(4-ethylpiperazin-1-yl)propoxy)-1H-indol-2-yl)isoindolin-1-one (source_name) BDBM50264550 (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:BDBM50264550 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264550 Open - 10.1016/j.bmcl.2008.07.090 PMID: 18718756
PubChem CID16666911 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050338/BDB050338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050338/BDB050338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050338/BDB050338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050338/BDB050338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050338/BDB050338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50264550 IC50 44 nM High DOI: 10.1016/j.bmcl.2008.07.090
PMID: 18718756 		1