< Back to small molecule database

BDBM50556681

E3L060542
Internal ID: BDB060542
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060542/BDB060542.sdf
Basic Properties
Compound ID
E3L060542
Internal ID
BDB060542
Molecular formula
C25H25ClN6O
Molecular weight
460.969000
Exact mass
460.177837
XLogP
5.3584
TPSA
89.7000
HBA / HBD
4 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1132.00000000 nM
1 activity record(s) imported
InChIKey
QIEUKJRYCZYZDC-UHFFFAOYSA-N
SMILES
O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCCCC3)cc2)c[nH]1)c1cccc(Cl)c1
Aliases
BDBM50556681 (preferred) 3-chloro-N-[5-[5-[4-(piperidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl]-1H-pyrazol-4-yl]benzamide (source_name) BDBM50556681 (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:BDBM50556681 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50556681 Open - 10.1016/j.ejmech.2020.112934 PMID: 33109396
PubChem CID162674388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCCCC3)cc2)c[nH]1)c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060542/BDB060542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060542/BDB060542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060542/BDB060542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060542/BDB060542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060542/BDB060542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50556681 IC50 1132 nM Low DOI: 10.1016/j.ejmech.2020.112934
PMID: 33109396 		1