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BDBM636137

E3L031931
Internal ID: BDB031931
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB031931/BDB031931.sdf
Basic Properties
Compound ID
E3L031931
Internal ID
BDB031931
Molecular formula
C28H25N5O4
Molecular weight
495.539000
Exact mass
495.190654
XLogP
4.2867
TPSA
108.5800
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
37 / 7
Activity summary
IC50 unknown 1697.00000000 nM
1 activity record(s) imported
InChIKey
ZRBJCFDMMPLPCO-MMTVBGGISA-N
SMILES
COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ccc5c(c4OC)CN(C)C5=O)n[nH]c3c1)C(=O)N2
Aliases
BDBM636137 (preferred) (2'S,3R)-5-methoxy-2'-[3-[(4-methoxy-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM636137 (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:BDBM636137 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636137 Open - 10.7270/Q2SF319T
PubChem CID166128878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(Nc4ccc5c(c4OC)CN(C)C5=O)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031931/BDB031931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031931/BDB031931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031931/BDB031931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031931/BDB031931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031931/BDB031931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM636137 IC50 1697 nM Low DOI: 10.7270/Q2SF319T 1