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BDBM50436712

E3L056121
Internal ID: BDB056121
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056121/BDB056121.sdf
Basic Properties
Compound ID
E3L056121
Internal ID
BDB056121
Molecular formula
C31H32N6O3
Molecular weight
536.636000
Exact mass
536.253589
XLogP
6.1288
TPSA
104.5500
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
VQLNOPOZCKAEHI-UHFFFAOYSA-N
SMILES
CN(C)CCOc1cccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)c1
Aliases
BDBM50436712 (preferred) 1-[4-[2-[[6-[3-[2-(Dimethylamino)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (source_name) BDBM50436712 (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:BDBM50436712 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436712 Open - 10.1021/jm4006059 PMID: 23808327
PubChem CID57946607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCOc1cccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056121/BDB056121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056121/BDB056121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056121/BDB056121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056121/BDB056121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056121/BDB056121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50436712 IC50 80 nM High DOI: 10.1021/jm4006059
PMID: 23808327 		1