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BDBM50315835

E3L052266
Internal ID: BDB052266
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052266/BDB052266.sdf
Basic Properties
Compound ID
E3L052266
Internal ID
BDB052266
Molecular formula
C26H25N3O3
Molecular weight
427.504000
Exact mass
427.189592
XLogP
5.2401
TPSA
76.2400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
KAHHZLXTLVPZAC-PKNBQFBNSA-N
SMILES
COc1ccc(OC)c(CC(=O)Nc2cc3c(/C=C/c4ccccc4)n[nH]c3cc2C)c1
Aliases
BDBM50315835 (preferred) 2-(2,5-dimethoxyphenyl)-N-(6-methyl-3-styryl-1H-indazol-5-yl)acetamide (source_name) BDBM50315835 (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:BDBM50315835 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315835 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID46886392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(CC(=O)Nc2cc3c(/C=C/c4ccccc4)n[nH]c3cc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052266/BDB052266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052266/BDB052266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052266/BDB052266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052266/BDB052266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052266/BDB052266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315835 IC50 42 nM High DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1