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5-nitro-6-(pyrrolidin-1-yl)-3-styryl-1H-indazole

E3L052274
Internal ID: BDB052274
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052274/BDB052274.sdf
Basic Properties
Compound ID
E3L052274
Internal ID
BDB052274
Molecular formula
C19H18N4O2
Molecular weight
334.379000
Exact mass
334.142976
XLogP
4.2417
TPSA
75.0600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
HBGNZQRVHBIHPS-CMDGGOBGSA-N
SMILES
O=[N+]([O-])c1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1
Aliases
BDBM50315843 (preferred) 5-nitro-6-(pyrrolidin-1-yl)-3-styryl-1H-indazole (source_name) BDBM50315843 (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:BDBM50315843 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315843 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID16730500 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1cc2c(/C=C/c3ccccc3)n[nH]c2cc1N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052274/BDB052274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052274/BDB052274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052274/BDB052274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052274/BDB052274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052274/BDB052274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315843 IC50 240 nM Moderate DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1