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BDBM50073582

E3L045353
Internal ID: BDB045353
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB045353/BDB045353.sdf
Basic Properties
Compound ID
E3L045353
Internal ID
BDB045353
Molecular formula
C29H28N4O
Molecular weight
448.570000
Exact mass
448.226312
XLogP
5.1966
TPSA
52.2300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
RBHLIUIZXOCECI-WCJYFFLOSA-N
SMILES
CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1
Aliases
BDBM50073582 (preferred) (1R,2S)-2-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]-1'-methylspiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM50073582 (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:BDBM50073582 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50073582 Open - 10.7270/Q2K939WH
PubChem CID58486258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045353/BDB045353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045353/BDB045353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045353/BDB045353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045353/BDB045353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045353/BDB045353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50073582 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1