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BDBM50044663

E3L044829
Internal ID: BDB044829
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB044829/BDB044829.sdf
Basic Properties
Compound ID
E3L044829
Internal ID
BDB044829
Molecular formula
C17H13N3O
Molecular weight
275.311000
Exact mass
275.105862
XLogP
2.9403
TPSA
57.7800
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 5
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
RJUIETDWZAGQNR-GUYCJALGSA-N
SMILES
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1
Aliases
BDBM50044663 (preferred) (1R*,2S*)-2-(1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one (source_name) BDBM50044663 (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:BDBM50044663 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50044663 Open - 10.7270/Q2K939WH
PubChem CID58486367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2cn[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044829/BDB044829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044829/BDB044829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044829/BDB044829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044829/BDB044829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044829/BDB044829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50044663 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1