< Back to small molecule database

BDBM408791

E3L017476
Internal ID: BDB017476
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017476/BDB017476.sdf
Basic Properties
Compound ID
E3L017476
Internal ID
BDB017476
Molecular formula
C31H30N4O2
Molecular weight
490.607000
Exact mass
490.236876
XLogP
5.2513
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
AHXHWEURVLCQAX-PVKVMSQPSA-N
SMILES
Cc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM408791 (preferred) (3R)-5-methyl-2'-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408791 (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:BDBM408791 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408791 Open - 10.7270/Q2K939WH
PubChem CID67978718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017476/BDB017476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017476/BDB017476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017476/BDB017476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017476/BDB017476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017476/BDB017476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408791 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1