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BDBM375400

E3L016720
Internal ID: BDB016720
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016720/BDB016720.sdf
Basic Properties
Compound ID
E3L016720
Internal ID
BDB016720
Molecular formula
C30H26F2N4O2
Molecular weight
512.560000
Exact mass
512.202383
XLogP
5.2211
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
JSWIDIPTJPHKOJ-LTBFFSAQSA-N
SMILES
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cc(F)c(CN4CCOCC4)c(F)c3)n[nH]c2c1
Aliases
BDBM375400 (preferred) (2'S,3R)-2'-[3-[(E)-2-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375400 (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:BDBM375400 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375400 Open - 10.7270/Q2K939WH
PubChem CID58486309 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cc(F)c(CN4CCOCC4)c(F)c3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016720/BDB016720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016720/BDB016720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016720/BDB016720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016720/BDB016720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016720/BDB016720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375400 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1