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BDBM50273571

E3L050667
Internal ID: BDB050667
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB050667/BDB050667.sdf
Basic Properties
Compound ID
E3L050667
Internal ID
BDB050667
Molecular formula
C29H32N4O3S
Molecular weight
516.667000
Exact mass
516.219512
XLogP
5.2908
TPSA
90.8700
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
SGZZQKMOFHIDKW-SJCQXOIGSA-N
SMILES
CCS(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
Aliases
BDBM50273571 (preferred) BDBM50273571 (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:BDBM50273571 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273571 Open - 10.1021/jm3008954 PMID: 22920039
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050667/BDB050667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050667/BDB050667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050667/BDB050667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050667/BDB050667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050667/BDB050667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50273571 IC50 11 nM High DOI: 10.1021/jm3008954
PMID: 22920039 		1