< Back to small molecule database

BDBM50315837

E3L052268
Internal ID: BDB052268
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052268/BDB052268.sdf
Basic Properties
Compound ID
E3L052268
Internal ID
BDB052268
Molecular formula
C27H29N5OS
Molecular weight
471.630000
Exact mass
471.209282
XLogP
4.7234
TPSA
64.2600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
PWZXORMRRWDONZ-VQHVLOKHSA-N
SMILES
CN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1
Aliases
BDBM50315837 (preferred) N-(3-(3-((4-methylpiperazin-1-yl)methyl)styryl)-1H-indazol-5-yl)-2-(thiophen-2-yl)acetamide (source_name) BDBM50315837 (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:BDBM50315837 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315837 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID23583059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2cccc(/C=C/c3n[nH]c4ccc(NC(=O)Cc5cccs5)cc34)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052268/BDB052268.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052268/BDB052268.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052268/BDB052268.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052268/BDB052268.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052268/BDB052268.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315837 IC50 35 nM High DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1