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BDBM50436711

E3L056120
Internal ID: BDB056120
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056120/BDB056120.sdf
Basic Properties
Compound ID
E3L056120
Internal ID
BDB056120
Molecular formula
C33H36N6O4
Molecular weight
580.689000
Exact mass
580.279804
XLogP
5.8814
TPSA
124.7800
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 99.00000000 nM
1 activity record(s) imported
InChIKey
MGYRISCZOPEGNR-UHFFFAOYSA-N
SMILES
CCN(CCO)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
Aliases
BDBM50436711 (preferred) 1-[4-[2-[[6-[4-[2-[Ethyl(2-hydroxyethyl)amino]ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (source_name) BDBM50436711 (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:BDBM50436711 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436711 Open - 10.1021/jm4006059 PMID: 23808327
PubChem CID71745858 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCO)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056120/BDB056120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056120/BDB056120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056120/BDB056120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056120/BDB056120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056120/BDB056120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50436711 IC50 99 nM High DOI: 10.1021/jm4006059
PMID: 23808327 		1