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BDBM408673

E3L017445
Internal ID: BDB017445
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017445/BDB017445.sdf
Basic Properties
Compound ID
E3L017445
Internal ID
BDB017445
Molecular formula
C30H29N5O
Molecular weight
475.596000
Exact mass
475.237211
XLogP
4.5446
TPSA
64.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
36 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
AUTQBYZMUYBUBY-OMZXVKEQSA-N
SMILES
CN1C(=O)[C@@]2(CC2c2ccc3c(/C=C/c4ccc(N5CCNCC5)cc4)n[nH]c3c2)c2ccccc21
Aliases
BDBM408673 (preferred) (1R)-1'-methyl-2-[3-[(E)-2-(4-piperazin-1-ylphenyl)ethenyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM408673 (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:BDBM408673 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408673 Open - 10.7270/Q2K939WH
PubChem CID58486198 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(N5CCNCC5)cc4)n[nH]c3c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017445/BDB017445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017445/BDB017445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017445/BDB017445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017445/BDB017445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017445/BDB017445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408673 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1