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BDBM636066

E3L031863
Internal ID: BDB031863
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031863/BDB031863.sdf
Basic Properties
Compound ID
E3L031863
Internal ID
BDB031863
Molecular formula
C25H24N6O3S
Molecular weight
488.573000
Exact mass
488.163060
XLogP
4.6031
TPSA
114.0500
HBA / HBD
8 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 5397.00000000 nM
1 activity record(s) imported
InChIKey
SLOMPCAFLOMFFS-GKVSMKOHSA-N
SMILES
CCOc1cnc(SC)nc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12
Aliases
BDBM636066 (preferred) (2'S,3R)-2'-[3-[(5-ethoxy-2-methylsulfanylpyrimidin-4-yl)amino]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636066 (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:BDBM636066 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636066 Open - 10.7270/Q2SF319T
PubChem CID166128857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cnc(SC)nc1Nc1n[nH]c2cc([C@@H]3C[C@@]34C(=O)Nc3ccc(OC)cc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031863/BDB031863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031863/BDB031863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031863/BDB031863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031863/BDB031863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031863/BDB031863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636066 IC50 5397 nM Low DOI: 10.7270/Q2SF319T 1