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BDBM50315833

E3L052264
Internal ID: BDB052264
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052264/BDB052264.sdf
Basic Properties
Compound ID
E3L052264
Internal ID
BDB052264
Molecular formula
C23H25N5
Molecular weight
371.488000
Exact mass
371.210996
XLogP
3.6608
TPSA
58.9500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
XTWXMJDVQOEURD-SOFGYWHQSA-N
SMILES
Cc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12
Aliases
BDBM50315833 (preferred) 4-methyl-3-(3-((4-methylpiperazin-1-yl)methyl)styryl)-1H-indazole-5-carbonitrile (source_name) BDBM50315833 (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:BDBM50315833 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315833 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID46886394 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C#N)ccc2[nH]nc(/C=C/c3cccc(CN4CCN(C)CC4)c3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052264/BDB052264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052264/BDB052264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052264/BDB052264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052264/BDB052264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052264/BDB052264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315833 IC50 280 nM Moderate DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1