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BDBM50215749

E3L048739
Internal ID: BDB048739
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048739/BDB048739.sdf
Basic Properties
Compound ID
E3L048739
Internal ID
BDB048739
Molecular formula
C18H12F3N5
Molecular weight
355.323000
Exact mass
355.104480
XLogP
4.5372
TPSA
70.2500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
FVEOSFBMLSDRHJ-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cnc(-c2n[nH]cc2C=Cc2cncc3ccccc23)[nH]1
Aliases
BDBM50215749 (preferred) 4-[2-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-1H-pyrazol-4-yl]ethenyl]isoquinoline (source_name) BDBM50215749 (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:BDBM50215749 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215749 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136638036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cnc(-c2n[nH]cc2C=Cc2cncc3ccccc23)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048739/BDB048739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048739/BDB048739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048739/BDB048739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048739/BDB048739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048739/BDB048739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215749 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1