< Back to small molecule database

BDBM375506

E3L016771
Internal ID: BDB016771
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016771/BDB016771.sdf
Basic Properties
Compound ID
E3L016771
Internal ID
BDB016771
Molecular formula
C29H26F2N4O2
Molecular weight
500.549000
Exact mass
500.202383
XLogP
5.4591
TPSA
70.2500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
BYIAHIGDIPMPLH-YHDMLSQRSA-N
SMILES
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4cc(F)c(CN(C)C)c(F)c4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375506 (preferred) (3R)-2'-[3-[(E)-2-[4-[(dimethylamino)methyl]-3,5-difluorophenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375506 (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:BDBM375506 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375506 Open - 10.7270/Q2KD216W
PubChem CID58486238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(CC1c1ccc3c(/C=C/c4cc(F)c(CN(C)C)c(F)c4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016771/BDB016771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016771/BDB016771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016771/BDB016771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016771/BDB016771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016771/BDB016771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375506 IC50 <100 nM High DOI: 10.7270/Q2KD216W 1