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BDBM408623

E3L017437
Internal ID: BDB017437
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017437/BDB017437.sdf
Basic Properties
Compound ID
E3L017437
Internal ID
BDB017437
Molecular formula
C17H11FIN3O
Molecular weight
419.197000
Exact mass
418.993088
XLogP
3.6840
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
23 / 5
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
UKGMAACIEPMUPX-TYJDENFWSA-N
SMILES
O=C1Nc2ccc(F)cc2[C@]12CC2c1ccc2c(I)n[nH]c2c1
Aliases
BDBM408623 (preferred) (3R)-5-fluoro-2'-(3-iodo-2H-indazol-6-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408623 (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:BDBM408623 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408623 Open - 10.7270/Q2K939WH
PubChem CID89965945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccc(F)cc2[C@]12CC2c1ccc2c(I)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017437/BDB017437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017437/BDB017437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017437/BDB017437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017437/BDB017437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017437/BDB017437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408623 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1