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BDBM375492

E3L016764
Internal ID: BDB016764
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016764/BDB016764.sdf
Basic Properties
Compound ID
E3L016764
Internal ID
BDB016764
Molecular formula
C33H34N4O
Molecular weight
502.662000
Exact mass
502.273262
XLogP
6.8736
TPSA
61.0200
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
LEQAUERGPKTEPS-HISPWPGHSA-N
SMILES
C[C@@H]1CCC[C@H](C)N1Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1
Aliases
BDBM375492 (preferred) (2'S,3R)-2'-[3-[(E)-2-[4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375492 (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:BDBM375492 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375492 Open - 10.7270/Q2K939WH
PubChem CID58486329 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CCC[C@H](C)N1Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)Nc4ccccc45)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016764/BDB016764.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016764/BDB016764.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016764/BDB016764.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016764/BDB016764.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016764/BDB016764.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375492 IC50 <500 nM Uncertain DOI: 10.7270/Q2K939WH 1