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BDBM375368

E3L016707
Internal ID: BDB016707
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016707/BDB016707.sdf
Basic Properties
Compound ID
E3L016707
Internal ID
BDB016707
Molecular formula
C31H30N4O2
Molecular weight
490.607000
Exact mass
490.236876
XLogP
4.9672
TPSA
61.4600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
NBGSZUYCBAADOP-ZZMOGURHSA-N
SMILES
CN1C(=O)[C@@]2(CC2c2ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c2)c2ccccc21
Aliases
BDBM375368 (preferred) (1R)-1'-methyl-2-[3-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM375368 (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:BDBM375368 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375368 Open - 10.7270/Q2K939WH
PubChem CID58486356 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@@]2(CC2c2ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016707/BDB016707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016707/BDB016707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016707/BDB016707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016707/BDB016707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016707/BDB016707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375368 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1