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BDBM50506700

E3L058279
Internal ID: BDB058279
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058279/BDB058279.sdf
Basic Properties
Compound ID
E3L058279
Internal ID
BDB058279
Molecular formula
C21H21N3O
Molecular weight
331.419000
Exact mass
331.168462
XLogP
4.5254
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DTNFOGMAASDEQI-UHFFFAOYSA-N
SMILES
O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CCC2)[nH]n1
Aliases
BDBM50506700 (preferred) N-(5-cyclobutyl-1H-pyrazol-3-yl)-2-(4-phenylphenyl)acetamide (source_name) BDBM50506700 (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:BDBM50506700 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50506700 Open - 10.1016/j.bmcl.2018.10.020 PMID: 30343954
PubChem CID69762142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CCC2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058279/BDB058279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058279/BDB058279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058279/BDB058279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058279/BDB058279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058279/BDB058279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50506700 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2018.10.020
PMID: 30343954 		1