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BDBM50123583

E3L046154
Internal ID: BDB046154
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046154/BDB046154.sdf
Basic Properties
Compound ID
E3L046154
Internal ID
BDB046154
Molecular formula
C17H18N4O2S
Molecular weight
342.424000
Exact mass
342.115047
XLogP
2.6002
TPSA
69.0400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 576.00000000 nM
1 activity record(s) imported
InChIKey
KTRYUWPHTHSFQT-ZYHUDNBSSA-N
SMILES
C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
Aliases
BDBM50123583 (preferred) (4R)-4-[(1R)-1-[[6-(1-methylpyrazol-4-yl)-2,1-benzothiazol-4-yl]oxy]ethyl]pyrrolidin-2-one (source_name) BDBM50123583 (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:BDBM50123583 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50123583 Open - 10.1016/j.bmcl.2015.08.037 PMID: 26320624
PubChem CID122191642 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046154/BDB046154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046154/BDB046154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046154/BDB046154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046154/BDB046154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046154/BDB046154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50123583 IC50 576 nM Moderate DOI: 10.1016/j.bmcl.2015.08.037
PMID: 26320624 		1