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BDBM408802

E3L017478
Internal ID: BDB017478
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017478/BDB017478.sdf
Basic Properties
Compound ID
E3L017478
Internal ID
BDB017478
Molecular formula
C28H24FN5O2
Molecular weight
481.531000
Exact mass
481.191403
XLogP
4.4814
TPSA
83.1400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
ZMSZEVLQOKUQQH-UKMYJQGVSA-N
SMILES
O=C1Nc2ccc(F)cc2[C@]12CC2c1ccc2c(/C=C/c3ccc(N4CCOCC4)nc3)n[nH]c2c1
Aliases
BDBM408802 (preferred) (3R)-5-fluoro-2'-[3-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408802 (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:BDBM408802 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408802 Open - 10.7270/Q2K939WH
PubChem CID67979017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(F)cc2[C@]12CC2c1ccc2c(/C=C/c3ccc(N4CCOCC4)nc3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017478/BDB017478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017478/BDB017478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017478/BDB017478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017478/BDB017478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017478/BDB017478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408802 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1