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BDBM50310621

E3L051885
Internal ID: BDB051885
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB051885/BDB051885.sdf
Basic Properties
Compound ID
E3L051885
Internal ID
BDB051885
Molecular formula
C21H16F3N7S
Molecular weight
455.469000
Exact mass
455.113999
XLogP
5.3796
TPSA
91.4100
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 17.00000000 nM
1 activity record(s) imported
InChIKey
CCCMIDUAEDVYME-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
Aliases
BDBM50310621 (preferred) N-(4-(6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine (source_name) BDBM50310621 (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:BDBM50310621 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310621 Open - 10.1016/j.bmcl.2009.07.016 PMID: 19646866
PubChem CID46883180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cnc2nc(Nc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051885/BDB051885.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051885/BDB051885.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051885/BDB051885.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051885/BDB051885.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051885/BDB051885.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50310621 IC50 17 nM High DOI: 10.1016/j.bmcl.2009.07.016
PMID: 19646866 		1