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BDBM375355

E3L016699
Internal ID: BDB016699
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016699/BDB016699.sdf
Basic Properties
Compound ID
E3L016699
Internal ID
BDB016699
Molecular formula
C29H26N4O
Molecular weight
446.554000
Exact mass
446.210661
XLogP
5.0986
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
ZLSDSWNCEJQZGL-VRETXUBVSA-N
SMILES
CN1CCc2cc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)ccc2C1
Aliases
BDBM375355 (preferred) (2'S,3R)-2'-[3-[(E)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375355 (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:BDBM375355 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375355 Open - 10.7270/Q2K939WH
PubChem CID58486180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCc2cc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)ccc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016699/BDB016699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016699/BDB016699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016699/BDB016699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016699/BDB016699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016699/BDB016699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375355 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1