< Back to small molecule database

BDBM408677

E3L017447
Internal ID: BDB017447
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017447/BDB017447.sdf
Basic Properties
Compound ID
E3L017447
Internal ID
BDB017447
Molecular formula
C28H28N6O
Molecular weight
464.573000
Exact mass
464.232460
XLogP
3.7784
TPSA
68.3600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
35 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
SFKMVXYVNHAWJX-WNWQKLGWSA-N
SMILES
CN1CCN(c2ccc(-c3n[nH]c4cc(C5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
Aliases
BDBM408677 (preferred) (1R)-1'-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM408677 (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:BDBM408677 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408677 Open - 10.7270/Q2K939WH
PubChem CID58486266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3n[nH]c4cc(C5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017447/BDB017447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017447/BDB017447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017447/BDB017447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017447/BDB017447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017447/BDB017447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408677 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1