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BDBM50053301

E3L045008
Internal ID: BDB045008
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045008/BDB045008.sdf
Basic Properties
Compound ID
E3L045008
Internal ID
BDB045008
Molecular formula
C20H13F3N4O2S
Molecular weight
430.411000
Exact mass
430.071131
XLogP
4.9725
TPSA
80.0400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1880.00000000 nM
1 activity record(s) imported
InChIKey
OMYUXUYWURCKAG-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3ccsc3)nn2)ccc1O
Aliases
BDBM50053301 (preferred) 2-hydroxy-5-(4-thiophen-3-yltriazol-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide (source_name) BDBM50053301 (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:BDBM50053301 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053301 Open - 10.1016/j.bmc.2014.06.047 PMID: 25042560
PubChem CID118710480 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-n2cc(-c3ccsc3)nn2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045008/BDB045008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045008/BDB045008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045008/BDB045008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045008/BDB045008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045008/BDB045008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50053301 IC50 1880 nM Low DOI: 10.1016/j.bmc.2014.06.047
PMID: 25042560 		1