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BDBM408771

E3L017471
Internal ID: BDB017471
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017471/BDB017471.sdf
Basic Properties
Compound ID
E3L017471
Internal ID
BDB017471
Molecular formula
C33H36N4O
Molecular weight
504.678000
Exact mass
504.288912
XLogP
6.6129
TPSA
52.2300
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
QFYLZSILEZGGNB-PSYXFZGISA-N
SMILES
CC(C)CCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21
Aliases
BDBM408771 (preferred) (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-(3-methylbutyl)spiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM408771 (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:BDBM408771 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408771 Open - 10.7270/Q2K939WH
PubChem CID58486254 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCN1C(=O)[C@@]2(C[C@H]2c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017471/BDB017471.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017471/BDB017471.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017471/BDB017471.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017471/BDB017471.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017471/BDB017471.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408771 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1