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Nek2-IN-5

E3L060421
Internal ID: BDB060421
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB060421/BDB060421.sdf
Basic Properties
Compound ID
E3L060421
Internal ID
BDB060421
Molecular formula
C15H12N6O
Molecular weight
292.302000
Exact mass
292.107259
XLogP
1.1056
TPSA
109.5800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
CJQGLUJHMXCLQY-UHFFFAOYSA-N
SMILES
C#Cc1nc(Nc2cccc(CC(N)=O)c2)nc2[nH]cnc12
Aliases
BDBM50553207 (preferred) Nek2-IN-5 (source_name) BDBM50553207 (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:BDBM50553207 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50553207 Open - 10.1039/d0md00074d PMID: 33479670
PubChem CID56944360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1nc(Nc2cccc(CC(N)=O)c2)nc2[nH]cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060421/BDB060421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060421/BDB060421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060421/BDB060421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060421/BDB060421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060421/BDB060421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50553207 IC50 80 nM High DOI: 10.1039/d0md00074d
PMID: 33479670 		1