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BDBM50096121

E3L045640
Internal ID: BDB045640
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045640/BDB045640.sdf
Basic Properties
Compound ID
E3L045640
Internal ID
BDB045640
Molecular formula
C27H33N9O2S
Molecular weight
547.689000
Exact mass
547.247792
XLogP
5.3785
TPSA
124.3400
HBA / HBD
10 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
QQHUJDHUHXTNQO-UHFFFAOYSA-N
SMILES
CCCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
Aliases
BDBM50096121 (preferred) 1-(5-Butyl-1,2-oxazol-3-yl)-3-[4-[2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]urea (source_name) BDBM50096121 (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:BDBM50096121 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096121 Open - 10.1016/j.ejmech.2015.05.008 PMID: 26081023
PubChem CID122181801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045640/BDB045640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045640/BDB045640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045640/BDB045640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045640/BDB045640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045640/BDB045640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096121 IC50 38 nM High DOI: 10.1016/j.ejmech.2015.05.008
PMID: 26081023 		1