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BDBM50053256

E3L044997
Internal ID: BDB044997
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044997/BDB044997.sdf
Basic Properties
Compound ID
E3L044997
Internal ID
BDB044997
Molecular formula
C21H21N5OS
Molecular weight
391.500000
Exact mass
391.146681
XLogP
3.6390
TPSA
76.8100
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
28 / 7
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
LWSORTKUYSYDMP-UHFFFAOYSA-N
SMILES
O=c1[nH]c2sccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
Aliases
BDBM50053256 (preferred) 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-5-(1H-benzimidazol-2-yl)-7H-thieno[2,3-b]pyridin-6-one (source_name) BDBM50053256 (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:BDBM50053256 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053256 Open - 10.1016/j.bmc.2014.06.044 PMID: 25042558
PubChem CID136087152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2sccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044997/BDB044997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044997/BDB044997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044997/BDB044997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044997/BDB044997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044997/BDB044997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053256 IC50 >10000 nM Low DOI: 10.1016/j.bmc.2014.06.044
PMID: 25042558 		1