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BDBM50181542

E3L047745
Internal ID: BDB047745
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047745/BDB047745.sdf
Basic Properties
Compound ID
E3L047745
Internal ID
BDB047745
Molecular formula
C25H27FN6O4S
Molecular weight
526.594000
Exact mass
526.179853
XLogP
3.5096
TPSA
130.5200
HBA / HBD
10 / 4
Rotatable bonds
13
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
UZWFLOSUVZITCB-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCNCCO
Aliases
BDBM50181542 (preferred) N-(3-fluorophenyl)-2-(2-(7-(3-(2-hydroxyethylamino)propoxy)-6-methoxyquinazolin-4-ylamino)thiazol-5-yl)acetamide (source_name) BDBM50181542 (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:BDBM50181542 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181542 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11548214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCNCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047745/BDB047745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047745/BDB047745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047745/BDB047745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047745/BDB047745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047745/BDB047745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181542 IC50 5 nM Very high DOI: 10.1021/jm050786h
PMID: 16451062 		1