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BDBM408706

E3L017457
Internal ID: BDB017457
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017457/BDB017457.sdf
Basic Properties
Compound ID
E3L017457
Internal ID
BDB017457
Molecular formula
C29H28N4O2
Molecular weight
464.569000
Exact mass
464.221226
XLogP
5.0829
TPSA
79.0400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
35 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
UHQPNCNTQXXTHM-PEFOLFAWSA-N
SMILES
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(C5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM408706 (preferred) (3R)-5-methoxy-2'-[3-(4-piperidin-4-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM408706 (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:BDBM408706 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408706 Open - 10.7270/Q2K939WH
PubChem CID58486363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(C5CCNCC5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017457/BDB017457.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017457/BDB017457.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017457/BDB017457.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017457/BDB017457.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017457/BDB017457.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408706 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1