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BDBM50436693

E3L056102
Internal ID: BDB056102
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056102/BDB056102.sdf
Basic Properties
Compound ID
E3L056102
Internal ID
BDB056102
Molecular formula
C34H37N7O3
Molecular weight
591.716000
Exact mass
591.295788
XLogP
5.8146
TPSA
107.7900
HBA / HBD
8 / 3
Rotatable bonds
11
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
PRBZWJDAVYGYMK-UHFFFAOYSA-N
SMILES
CN1CCN(CCOc2ccc(-c3cc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1
Aliases
BDBM50436693 (preferred) 1-[4-[2-[[6-[4-[2-(4-Methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (source_name) BDBM50436693 (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:BDBM50436693 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50436693 Open - 10.1021/jm4006059 PMID: 23808327
PubChem CID71745857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(CCOc2ccc(-c3cc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056102/BDB056102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056102/BDB056102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056102/BDB056102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056102/BDB056102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056102/BDB056102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50436693 IC50 49 nM High DOI: 10.1021/jm4006059
PMID: 23808327 		1