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BDBM50198048

E3L048259
Internal ID: BDB048259
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048259/BDB048259.sdf
Basic Properties
Compound ID
E3L048259
Internal ID
BDB048259
Molecular formula
C20H21N3O2S
Molecular weight
367.474000
Exact mass
367.135448
XLogP
3.8944
TPSA
54.7900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 480.00000000 nM
1 activity record(s) imported
InChIKey
NNYRUSJDMFVRJF-JHRGVAJVSA-N
SMILES
CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CCOC)cc1
Aliases
BDBM50198048 (preferred) BDBM50198048 (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:BDBM50198048 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198048 Open - 10.1021/acs.jmedchem.6b00709 PMID: 27391133
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CCOC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048259/BDB048259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048259/BDB048259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048259/BDB048259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048259/BDB048259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048259/BDB048259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50198048 IC50 480 nM Moderate DOI: 10.1021/acs.jmedchem.6b00709
PMID: 27391133 		1