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BDBM50123568

E3L046152
Internal ID: BDB046152
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB046152/BDB046152.sdf
Basic Properties
Compound ID
E3L046152
Internal ID
BDB046152
Molecular formula
C15H13F2N5O3S
Molecular weight
381.364000
Exact mass
381.070717
XLogP
2.8256
TPSA
91.1600
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
BOAKEOMCZWRBDF-RDDDGLTNSA-N
SMILES
C[C@@H](Oc1nc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
Aliases
BDBM50123568 (preferred) (5R)-5-[(1R)-1-[[6-[1-(difluoromethyl)pyrazol-4-yl]-[1,3]thiazolo[5,4-c]pyridin-4-yl]oxy]ethyl]-1,3-oxazolidin-2-one (source_name) BDBM50123568 (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:BDBM50123568 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50123568 Open - 10.1016/j.bmcl.2015.08.037 PMID: 26320624
PubChem CID122191639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1nc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046152/BDB046152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046152/BDB046152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046152/BDB046152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046152/BDB046152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046152/BDB046152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50123568 IC50 57 nM High DOI: 10.1016/j.bmcl.2015.08.037
PMID: 26320624 		1