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BDBM50123803

E3L046155
Internal ID: BDB046155
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046155/BDB046155.sdf
Basic Properties
Compound ID
E3L046155
Internal ID
BDB046155
Molecular formula
C25H31N7O3S
Molecular weight
509.636000
Exact mass
509.220909
XLogP
4.6738
TPSA
116.8000
HBA / HBD
7 / 3
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VBYMFAOTZHNONG-UHFFFAOYSA-N
SMILES
CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
Aliases
BDBM50123803 (preferred) 6-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[3-(dimethylamino)propyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide (source_name) BDBM50123803 (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:BDBM50123803 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50123803 Open - 10.1016/j.bmcl.2015.08.068 PMID: 26342867
PubChem CID122192466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046155/BDB046155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046155/BDB046155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046155/BDB046155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046155/BDB046155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046155/BDB046155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50123803 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2015.08.068
PMID: 26342867 		1