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BDBM375445

E3L016739
Internal ID: BDB016739
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016739/BDB016739.sdf
Basic Properties
Compound ID
E3L016739
Internal ID
BDB016739
Molecular formula
C29H27N5O2
Molecular weight
477.568000
Exact mass
477.216475
XLogP
3.9949
TPSA
81.3300
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
36 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
CEGNHBBDMRVBAJ-IADCTJSHSA-N
SMILES
CN1CCN(C(=O)c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
Aliases
BDBM375445 (preferred) (2'S,3R)-2'-[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375445 (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:BDBM375445 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375445 Open - 10.7270/Q2K939WH
PubChem CID58486260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016739/BDB016739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016739/BDB016739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016739/BDB016739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016739/BDB016739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016739/BDB016739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375445 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1