< Back to small molecule database

BDBM375362

E3L016704
Internal ID: BDB016704
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016704/BDB016704.sdf
Basic Properties
Compound ID
E3L016704
Internal ID
BDB016704
Molecular formula
C32H32N4O
Molecular weight
488.635000
Exact mass
488.257612
XLogP
5.9950
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
QSPMXVQESOOFJJ-CQOSYCHYSA-N
SMILES
CN1CCC(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
Aliases
BDBM375362 (preferred) (2'S,3R)-2'-[3-[(E)-2-[4-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375362 (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:BDBM375362 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375362 Open - 10.7270/Q2K939WH
PubChem CID58486310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016704/BDB016704.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016704/BDB016704.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016704/BDB016704.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016704/BDB016704.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016704/BDB016704.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375362 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1