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BDBM50216502

E3L048748
Internal ID: BDB048748
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048748/BDB048748.sdf
Basic Properties
Compound ID
E3L048748
Internal ID
BDB048748
Molecular formula
C14H16N2O3S
Molecular weight
292.360000
Exact mass
292.088163
XLogP
1.9616
TPSA
70.9200
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PSKVISJISBFCKP-UHFFFAOYSA-N
SMILES
CCOC(=O)C1C(C)=NC(=S)NC1c1cccc(O)c1
Aliases
BDBM50216502 (preferred) 4-(3-Hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid ethyl ester (source_name) BDBM50216502 (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:BDBM50216502 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50216502 Open - 10.1016/j.bmc.2010.09.020 PMID: 20934346
PubChem CID76506352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1C(C)=NC(=S)NC1c1cccc(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048748/BDB048748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048748/BDB048748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048748/BDB048748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048748/BDB048748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048748/BDB048748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50216502 IC50 >50000 nM Low DOI: 10.1016/j.bmc.2010.09.020
PMID: 20934346 		1