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1-phenyl-N-(3-styryl-1H-indazol-5-yl)methanesulfonamide

E3L052265
Internal ID: BDB052265
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052265/BDB052265.sdf
Basic Properties
Compound ID
E3L052265
Internal ID
BDB052265
Molecular formula
C22H19N3O2S
Molecular weight
389.480000
Exact mass
389.119798
XLogP
4.6752
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
GCKBOFRETXSMFP-ACCUITESSA-N
SMILES
O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]nc(/C=C/c3ccccc3)c2c1
Aliases
BDBM50315834 (preferred) 1-phenyl-N-(3-styryl-1H-indazol-5-yl)methanesulfonamide (source_name) BDBM50315834 (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:BDBM50315834 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315834 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID46886393 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Cc1ccccc1)Nc1ccc2[nH]nc(/C=C/c3ccccc3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052265/BDB052265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052265/BDB052265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052265/BDB052265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052265/BDB052265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052265/BDB052265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315834 IC50 35 nM High DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1