< Back to small molecule database

BDBM50215757

E3L048747
Internal ID: BDB048747
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB048747/BDB048747.sdf
Basic Properties
Compound ID
E3L048747
Internal ID
BDB048747
Molecular formula
C14H10F3N5
Molecular weight
305.263000
Exact mass
305.088830
XLogP
3.3840
TPSA
70.2500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
OKRLCDNMDXJZIY-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cnc(-c2n[nH]cc2C=Cc2cccnc2)[nH]1
Aliases
BDBM50215757 (preferred) 3-{2-[3-(4-trifluoromethyl-1H-imidazol-2-yl)-1H-pyrazol-4-yl]-vinyl}-pyridine (source_name) BDBM50215757 (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:BDBM50215757 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215757 Open - 10.1016/j.bmcl.2007.05.092 PMID: 17574416
PubChem CID136348815 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=Cc2cccnc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048747/BDB048747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048747/BDB048747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048747/BDB048747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048747/BDB048747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048747/BDB048747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50215757 IC50 120 nM Moderate DOI: 10.1016/j.bmcl.2007.05.092
PMID: 17574416 		1