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BDBM50389082

E3L054840
Internal ID: BDB054840
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054840/BDB054840.sdf
Basic Properties
Compound ID
E3L054840
Internal ID
BDB054840
Molecular formula
C21H14N4OS
Molecular weight
370.437000
Exact mass
370.088832
XLogP
4.9626
TPSA
75.6000
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
MBDKLKUFQIFGCR-UHFFFAOYSA-N
SMILES
N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
Aliases
BDBM50389082 (preferred) 2-[4-[(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]benzonitrile (source_name) BDBM50389082 (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:BDBM50389082 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50389082 Open - 10.1021/jm300309a PMID: 22533818
PubChem CID30291292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccncc3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054840/BDB054840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054840/BDB054840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054840/BDB054840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054840/BDB054840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054840/BDB054840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50389082 IC50 >100000 nM Low DOI: 10.1021/jm300309a
PMID: 22533818 		1