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BDBM50353277

E3L053788
Internal ID: BDB053788
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053788/BDB053788.sdf
Basic Properties
Compound ID
E3L053788
Internal ID
BDB053788
Molecular formula
C17H11ClN4O2S
Molecular weight
370.821000
Exact mass
370.029124
XLogP
3.2775
TPSA
77.2200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 9238.00000000 nM
1 activity record(s) imported
InChIKey
FFZVHEXYFHQWGM-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccccc1)c1cnc2ncnn2c1-c1ccc(Cl)cc1
Aliases
BDBM50353277 (preferred) 6-(Benzenesulfonyl)-7-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (source_name) BDBM50353277 (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:BDBM50353277 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353277 Open - 10.1016/j.ejmech.2011.05.033 PMID: 21664013
PubChem CID54768645 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccccc1)c1cnc2ncnn2c1-c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053788/BDB053788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053788/BDB053788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053788/BDB053788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053788/BDB053788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053788/BDB053788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50353277 IC50 9238 nM Low DOI: 10.1016/j.ejmech.2011.05.033
PMID: 21664013 		1