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BDBM50181553

E3L047751
Internal ID: BDB047751
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047751/BDB047751.sdf
Basic Properties
Compound ID
E3L047751
Internal ID
BDB047751
Molecular formula
C26H28FN7O4
Molecular weight
521.553000
Exact mass
521.218681
XLogP
3.5976
TPSA
126.5200
HBA / HBD
9 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
CZWFMNGZVXFFDM-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ncc(C(=O)Nc4ccc(F)cc4)[nH]3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM50181553 (preferred) N-(4-fluorophenyl)-2-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}-1H-imidazole-5-carboxamide (source_name) BDBM50181553 (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:BDBM50181553 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181553 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11533732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(C(=O)Nc4ccc(F)cc4)[nH]3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047751/BDB047751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047751/BDB047751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047751/BDB047751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047751/BDB047751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047751/BDB047751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181553 IC50 >1000 nM Moderate DOI: 10.1021/jm050786h
PMID: 16451062 		1