< Back to small molecule database

BDBM50310608

E3L051880
Internal ID: BDB051880
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051880/BDB051880.sdf
Basic Properties
Compound ID
E3L051880
Internal ID
BDB051880
Molecular formula
C22H17F3N6S
Molecular weight
454.481000
Exact mass
454.118750
XLogP
5.9846
TPSA
78.5200
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
KJNIEZXVUCYTSQ-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Aliases
BDBM50310608 (preferred) N-(4-(5-(trifluoromethyl)-1H-benzo[d]imidazol-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine (source_name) BDBM50310608 (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:BDBM50310608 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310608 Open - 10.1016/j.bmcl.2009.07.016 PMID: 19646866
PubChem CID46883135 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051880/BDB051880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051880/BDB051880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051880/BDB051880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051880/BDB051880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051880/BDB051880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50310608 IC50 40 nM High DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1