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Plk4-IN-1

E3L016666
Internal ID: BDB016666
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016666/BDB016666.sdf
Basic Properties
Compound ID
E3L016666
Internal ID
BDB016666
Molecular formula
C18H14IN3O2
Molecular weight
431.233000
Exact mass
431.013075
XLogP
3.5535
TPSA
67.0100
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 5
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
ASLOEJIVGTXGIM-UGSOOPFHSA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(I)n[nH]c3c1)C(=O)N2
Aliases
BDBM375283 (preferred) Plk4-IN-1 (source_name) BDBM375283 (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:BDBM375283 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375283 Open - 10.7270/Q2K939WH
PubChem CID53475756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(I)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016666/BDB016666.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016666/BDB016666.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016666/BDB016666.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016666/BDB016666.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016666/BDB016666.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375283 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1