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N-(3-phenethyl-1H-indazol-5-yl)-2-phenylacetamide

E3L052283
Internal ID: BDB052283
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052283/BDB052283.sdf
Basic Properties
Compound ID
E3L052283
Internal ID
BDB052283
Molecular formula
C23H21N3O
Molecular weight
355.441000
Exact mass
355.168462
XLogP
4.5293
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
KSKMLMUSGTXYPW-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)Nc1ccc2[nH]nc(CCc3ccccc3)c2c1
Aliases
BDBM50315852 (preferred) N-(3-phenethyl-1H-indazol-5-yl)-2-phenylacetamide (source_name) BDBM50315852 (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:BDBM50315852 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315852 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID46886303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)Nc1ccc2[nH]nc(CCc3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052283/BDB052283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052283/BDB052283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052283/BDB052283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052283/BDB052283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052283/BDB052283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315852 IC50 1700 nM Low DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1