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BDBM50574093

E3L061123
Internal ID: BDB061123
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061123/BDB061123.sdf
Basic Properties
Compound ID
E3L061123
Internal ID
BDB061123
Molecular formula
C23H20N4O2S
Molecular weight
416.506000
Exact mass
416.130697
XLogP
5.1475
TPSA
53.5800
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 970.00000000 nM
1 activity record(s) imported
InChIKey
KLSHWIBNWRYPMS-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1
Aliases
BDBM50574093 (preferred) 3-[5-(2,6-Dimethoxyphenyl)thiophen-2-yl]-7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine (source_name) BDBM50574093 (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:BDBM50574093 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574093 Open - 10.1016/j.ejmech.2021.113776 PMID: 34479037
PubChem CID164616232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1-c1ccc(-c2cnc3cc(-c4cnn(C)c4)ccn23)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061123/BDB061123.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061123/BDB061123.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061123/BDB061123.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061123/BDB061123.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061123/BDB061123.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50574093 IC50 970 nM Moderate DOI: 10.1016/j.ejmech.2021.113776
PMID: 34479037 		1