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BDBM25470

E3L000763
Internal ID: BDB000763
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB000763/BDB000763.sdf
Basic Properties
Compound ID
E3L000763
Internal ID
BDB000763
Molecular formula
C17H13N3O3S
Molecular weight
339.376000
Exact mass
339.067762
XLogP
2.9836
TPSA
73.3400
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
QKKGSTFAKMXWFE-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1
Aliases
BDBM25470 (preferred) N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (source_name) BDBM25470 (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:BDBM25470 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM25470 Open - 10.1039/c2md00320a PMID: 23275831
PubChem CID5056270 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc(-c2ccncc2)cs1)C1COc2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000763/BDB000763.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000763/BDB000763.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000763/BDB000763.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000763/BDB000763.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000763/BDB000763.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM25470 IC50 >100000 nM Low DOI: 10.1039/c2md00320a
PMID: 23275831 		1