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BDBM50215748

E3L048738
Internal ID: BDB048738
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048738/BDB048738.sdf
Basic Properties
Compound ID
E3L048738
Internal ID
BDB048738
Molecular formula
C17H17F3N6
Molecular weight
362.359000
Exact mass
362.146679
XLogP
3.4935
TPSA
82.2800
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
KQMUZJKDXSIZDM-UHFFFAOYSA-N
SMILES
CCNCc1cncc(C=Cc2c[nH]nc2-c2ncc(C(F)(F)F)[nH]2)c1
Aliases
BDBM50215748 (preferred) N-[[5-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]pyridin-3-yl]methyl]ethanamine (source_name) BDBM50215748 (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:BDBM50215748 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215748 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136636138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNCc1cncc(C=Cc2c[nH]nc2-c2ncc(C(F)(F)F)[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048738/BDB048738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048738/BDB048738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048738/BDB048738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048738/BDB048738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048738/BDB048738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215748 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1