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BDBM375330

E3L016684
Internal ID: BDB016684
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016684/BDB016684.sdf
Basic Properties
Compound ID
E3L016684
Internal ID
BDB016684
Molecular formula
C28H27N5O2
Molecular weight
465.557000
Exact mass
465.216475
XLogP
4.0255
TPSA
82.2800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
35 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
CHTYRUHQWURFTA-QDPGVEIFSA-N
SMILES
COc1ccc2c(c1)[C@@]1(C[C@@H]1c1ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2
Aliases
BDBM375330 (preferred) (2'R,3S)-5-methoxy-2'-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375330 (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:BDBM375330 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375330 Open - 10.7270/Q2K939WH
PubChem CID67448759 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(-c4ccc(N5CCNCC5)cc4)n[nH]c3c1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016684/BDB016684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016684/BDB016684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016684/BDB016684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016684/BDB016684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016684/BDB016684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375330 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1