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BDBM50095991

E3L045631
Internal ID: BDB045631
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045631/BDB045631.sdf
Basic Properties
Compound ID
E3L045631
Internal ID
BDB045631
Molecular formula
C26H31N9O2S
Molecular weight
533.662000
Exact mass
533.232142
XLogP
4.9884
TPSA
124.3400
HBA / HBD
10 / 3
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
DXJBIXWCJZKEHQ-UHFFFAOYSA-N
SMILES
CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
Aliases
BDBM50095991 (preferred) 1-(5-Ethyl-1,2-oxazol-3-yl)-3-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea (source_name) BDBM50095991 (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:BDBM50095991 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50095991 Open - 10.1016/j.ejmech.2015.05.008 PMID: 26081023
PubChem CID88876355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045631/BDB045631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045631/BDB045631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045631/BDB045631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045631/BDB045631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045631/BDB045631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50095991 IC50 32 nM High DOI: 10.1016/j.ejmech.2015.05.008
PMID: 26081023 		1