< Back to small molecule database

BDBM661053

E3L033523
Internal ID: BDB033523
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB033523/BDB033523.sdf
Basic Properties
Compound ID
E3L033523
Internal ID
BDB033523
Molecular formula
C26H23FN4O
Molecular weight
426.495000
Exact mass
426.185590
XLogP
5.4902
TPSA
58.9500
HBA / HBD
3 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
CYXAMOMUWHZSKV-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)C=Cc4ccccc4)c3)cc2)cn1
Aliases
BDBM661053 (preferred) N-(2-fluoro-5-((4-(1-methyl-1H-pyrazol-4-yl)benzyl)amino)phenyl)cinnamamide (source_name) BDBM661053 (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:BDBM661053 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM661053 Open - 10.7270/Q2K93CTF
PubChem CID171665284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(CNc3ccc(F)c(NC(=O)C=Cc4ccccc4)c3)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033523/BDB033523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033523/BDB033523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033523/BDB033523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033523/BDB033523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033523/BDB033523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM661053 IC50 >10000 nM Low DOI: 10.7270/Q2K93CTF 1