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BDBM375396

E3L016718
Internal ID: BDB016718
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016718/BDB016718.sdf
Basic Properties
Compound ID
E3L016718
Internal ID
BDB016718
Molecular formula
C28H24N4O2
Molecular weight
448.526000
Exact mass
448.189926
XLogP
4.5927
TPSA
79.0400
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
34 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
QOBNTMOMMBQCTC-LUVKAMIYSA-N
SMILES
O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc4c(c3)CNCCO4)n[nH]c2c1
Aliases
BDBM375396 (preferred) (2'S,3R)-2'-[3-[(E)-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375396 (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:BDBM375396 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375396 Open - 10.7270/Q2K939WH
PubChem CID58486386 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/c3ccc4c(c3)CNCCO4)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016718/BDB016718.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016718/BDB016718.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016718/BDB016718.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016718/BDB016718.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016718/BDB016718.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375396 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1