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BDBM408754

E3L017469
Internal ID: BDB017469
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017469/BDB017469.sdf
Basic Properties
Compound ID
E3L017469
Internal ID
BDB017469
Molecular formula
C30H30N4O3
Molecular weight
494.595000
Exact mass
494.231791
XLogP
5.1895
TPSA
79.4800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
RBCCNUUVODZKTP-MJGUXVLZSA-N
SMILES
COc1cc2c(cc1OC)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM408754 (preferred) (2'S,3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5,6-dimethoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408754 (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:BDBM408754 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408754 Open - 10.7270/Q2K939WH
PubChem CID58486350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1OC)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017469/BDB017469.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017469/BDB017469.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017469/BDB017469.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017469/BDB017469.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017469/BDB017469.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408754 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1