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BDBM50353275

E3L053786
Internal ID: BDB053786
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053786/BDB053786.sdf
Basic Properties
Compound ID
E3L053786
Internal ID
BDB053786
Molecular formula
C17H12N4O2S
Molecular weight
336.376000
Exact mass
336.068097
XLogP
2.6241
TPSA
77.2200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 104.00000000 nM
1 activity record(s) imported
InChIKey
YLDJFJCEJAPZPO-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccccc1)c1cnc2ncnn2c1-c1ccccc1
Aliases
BDBM50353275 (preferred) 6-(Benzenesulfonyl)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine (source_name) BDBM50353275 (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:BDBM50353275 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353275 Open - 10.1016/j.ejmech.2011.05.033 PMID: 21664013
PubChem CID54768644 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccccc1)c1cnc2ncnn2c1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053786/BDB053786.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053786/BDB053786.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053786/BDB053786.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053786/BDB053786.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053786/BDB053786.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50353275 IC50 104 nM Moderate DOI: 10.1016/j.ejmech.2011.05.033
PMID: 21664013 		1