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BDBM50096115

E3L045634
Internal ID: BDB045634
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045634/BDB045634.sdf
Basic Properties
Compound ID
E3L045634
Internal ID
BDB045634
Molecular formula
C27H28N6O5S
Molecular weight
548.625000
Exact mass
548.184189
XLogP
4.7138
TPSA
130.8500
HBA / HBD
9 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
BRQRIWCNAPETPD-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)Nc2ccc(-c3cnc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)s3)cc2)no1
Aliases
BDBM50096115 (preferred) N-[5-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide (source_name) BDBM50096115 (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:BDBM50096115 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096115 Open - 10.1016/j.ejmech.2015.05.008 PMID: 26081023
PubChem CID60198895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)Nc2ccc(-c3cnc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)s3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045634/BDB045634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045634/BDB045634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045634/BDB045634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045634/BDB045634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045634/BDB045634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096115 IC50 25 nM High DOI: 10.1016/j.ejmech.2015.05.008
PMID: 26081023 		1