< Back to small molecule database

BDBM50333665

E3L052938
Internal ID: BDB052938
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052938/BDB052938.sdf
Basic Properties
Compound ID
E3L052938
Internal ID
BDB052938
Molecular formula
C24H26N6O5
Molecular weight
478.509000
Exact mass
478.196468
XLogP
2.6030
TPSA
132.2700
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 98700.00000000 nM
1 activity record(s) imported
InChIKey
JCIOMDWHZWRRID-UHFFFAOYSA-N
SMILES
CCOc1ccc(NC(=O)Cn2c(Nc3ccc(OCC)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
Aliases
BDBM50333665 (preferred) N-(4-ethoxyphenyl)-2-(8-(4-ethoxyphenylamino)-3-methyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetamide (source_name) BDBM50333665 (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:BDBM50333665 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333665 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID1164022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(NC(=O)Cn2c(Nc3ccc(OCC)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052938/BDB052938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052938/BDB052938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052938/BDB052938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052938/BDB052938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052938/BDB052938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333665 IC50 98700 nM Low DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1