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BDBM375309

E3L016676
Internal ID: BDB016676
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016676/BDB016676.sdf
Basic Properties
Compound ID
E3L016676
Internal ID
BDB016676
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 < 500.00000000 nM
1 activity record(s) imported
InChIKey
SXAOLYUXAFWLCI-ZVUVTMFDSA-N
SMILES
O=C1Nc2ccccc2[C@@]12C[C@@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
Aliases
BDBM375309 (preferred) (2'R,3S)-2'-[3-[(E)-2-pyridin-3-ylethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375309 (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:BDBM375309 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375309 Open - 10.7270/Q2K939WH
PubChem CID58486239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Nc2ccccc2[C@@]12C[C@@H]2c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016676/BDB016676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016676/BDB016676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016676/BDB016676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016676/BDB016676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016676/BDB016676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375309 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1