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BDBM375297

E3L016673
Internal ID: BDB016673
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016673/BDB016673.sdf
Basic Properties
Compound ID
E3L016673
Internal ID
BDB016673
Molecular formula
C24H18N4O
Molecular weight
378.435000
Exact mass
378.148061
XLogP
4.5057
TPSA
70.6700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 6
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
BUMGKNPRCXMAGM-OCGXFMLJSA-N
SMILES
O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
Aliases
BDBM375297 (preferred) (3R)-2'-[3-[(E)-2-pyridin-4-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375297 (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:BDBM375297 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375297 Open - 10.7270/Q2KD216W
PubChem CID67978687 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@]12CC2c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016673/BDB016673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016673/BDB016673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016673/BDB016673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016673/BDB016673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016673/BDB016673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375297 IC50 <100 nM High DOI: 10.7270/Q2KD216W 1