< Back to small molecule database

BDBM50315846

E3L052277
Internal ID: BDB052277
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB052277/BDB052277.sdf
Basic Properties
Compound ID
E3L052277
Internal ID
BDB052277
Molecular formula
C24H22N4
Molecular weight
366.468000
Exact mass
366.184447
XLogP
5.3955
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
FHSKCOBLBQSSQE-CMDGGOBGSA-N
SMILES
C(=C\c1n[nH]c2cc(N3CCCC3)c(-c3ccncc3)cc12)/c1ccccc1
Aliases
BDBM50315846 (preferred) 5-(pyridin-4-yl)-6-(pyrrolidin-1-yl)-3-styryl-1H-indazole (source_name) BDBM50315846 (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:BDBM50315846 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315846 Open - 10.1016/j.bmcl.2010.03.018 PMID: 20338758
PubChem CID46886344 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C(=C\c1n[nH]c2cc(N3CCCC3)c(-c3ccncc3)cc12)/c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052277/BDB052277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052277/BDB052277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052277/BDB052277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052277/BDB052277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052277/BDB052277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50315846 IC50 160 nM Moderate DOI: 10.1016/j.bmcl.2010.03.018
PMID: 20338758 		1