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BDBM50333660

E3L052933
Internal ID: BDB052933
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052933/BDB052933.sdf
Basic Properties
Compound ID
E3L052933
Internal ID
BDB052933
Molecular formula
C22H21ClN4O3S
Molecular weight
456.955000
Exact mass
456.102289
XLogP
4.0277
TPSA
100.1900
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VPFRYRHJOSKCJN-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)c1
Aliases
BDBM50333660 (preferred) N1-(3-acetamidophenyl)-N2-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethyl)oxalamide (source_name) BDBM50333660 (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:BDBM50333660 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50333660 Open - 10.1016/j.bmc.2010.11.064 PMID: 21194953
PubChem CID27460865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052933/BDB052933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052933/BDB052933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052933/BDB052933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052933/BDB052933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052933/BDB052933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50333660 IC50 >100000 nM Low DOI: 10.1016/j.bmc.2010.11.064
PMID: 21194953 		1