< Back to small molecule database

BDBM408641

E3L017440
Internal ID: BDB017440
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017440/BDB017440.sdf
Basic Properties
Compound ID
E3L017440
Internal ID
BDB017440
Molecular formula
C31H30N4O
Molecular weight
474.608000
Exact mass
474.241962
XLogP
6.0966
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
QRDCBCOPUDYBCB-VGIPLLNHSA-N
SMILES
O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1
Aliases
BDBM408641 (preferred) (3R)-2'-[3-[(E)-2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408641 (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:BDBM408641 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408641 Open - 10.7270/Q2K939WH
PubChem CID67978693 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccc(CN4CCCCC4)cc3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017440/BDB017440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017440/BDB017440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017440/BDB017440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017440/BDB017440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017440/BDB017440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408641 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1