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BDBM50096117

E3L045636
Internal ID: BDB045636
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045636/BDB045636.sdf
Basic Properties
Compound ID
E3L045636
Internal ID
BDB045636
Molecular formula
C28H31N7O2S
Molecular weight
529.670000
Exact mass
529.225994
XLogP
5.5427
TPSA
95.5100
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
KUYVQTSLRTWYEA-UHFFFAOYSA-N
SMILES
CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)OCc5ccccc5)cc4)s3)nc(C)n2)CC1
Aliases
BDBM50096117 (preferred) benzyl N-[4-[2-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]phenyl]carbamate (source_name) BDBM50096117 (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:BDBM50096117 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096117 Open - 10.1016/j.ejmech.2015.05.008 PMID: 26081023
PubChem CID122181803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)OCc5ccccc5)cc4)s3)nc(C)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045636/BDB045636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045636/BDB045636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045636/BDB045636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045636/BDB045636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045636/BDB045636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50096117 IC50 320 nM Moderate DOI: 10.1016/j.ejmech.2015.05.008
PMID: 26081023 		1