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BDBM50556683

E3L060544
Internal ID: BDB060544
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060544/BDB060544.sdf
Basic Properties
Compound ID
E3L060544
Internal ID
BDB060544
Molecular formula
C26H28N6O2
Molecular weight
456.550000
Exact mass
456.227374
XLogP
4.7136
TPSA
98.9300
HBA / HBD
5 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1523.00000000 nM
1 activity record(s) imported
InChIKey
HXSHQBSMIYZXJX-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCCCC4)cc3)c[nH]2)cc1
Aliases
BDBM50556683 (preferred) 4-methoxy-N-[5-[5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide (source_name) BDBM50556683 (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:BDBM50556683 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556683 Open - 10.1016/j.ejmech.2020.112934 PMID: 33109396
PubChem CID162652297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCCCC4)cc3)c[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060544/BDB060544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060544/BDB060544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060544/BDB060544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060544/BDB060544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060544/BDB060544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50556683 IC50 1523 nM Low DOI: 10.1016/j.ejmech.2020.112934
PMID: 33109396 		1