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Plx-5622

E3L007479
Internal ID: BDB007479
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007479/BDB007479.sdf
Basic Properties
Compound ID
E3L007479
Internal ID
BDB007479
Molecular formula
C21H19F2N5O
Molecular weight
395.413000
Exact mass
395.155767
XLogP
4.1510
TPSA
75.7200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
NSMOZFXKTHCPTQ-UHFFFAOYSA-N
SMILES
COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
Aliases
BDBM174948 (preferred) Plx-5622 (source_name) BDBM174948 (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:BDBM174948 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM174948 Open - 10.7270/Q2XW4QKS PMID: 31434879
PubChem CID52936034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007479/BDB007479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007479/BDB007479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007479/BDB007479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007479/BDB007479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007479/BDB007479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM174948 IC50 >1000 nM Moderate DOI: 10.7270/Q2XW4QKS
PMID: 31434879 		1