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BDBM408688

E3L017453
Internal ID: BDB017453
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017453/BDB017453.sdf
Basic Properties
Compound ID
E3L017453
Internal ID
BDB017453
Molecular formula
C29H30N6O2
Molecular weight
494.599000
Exact mass
494.243024
XLogP
3.7870
TPSA
77.5900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
BSISSVCNHKMOER-IZCXSWDTSA-N
SMILES
COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2C
Aliases
BDBM408688 (preferred) (1R)-5'-methoxy-1'-methyl-2-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazol-6-yl]spiro[cyclopropane-1,3'-indole]-2'-one (source_name) BDBM408688 (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:BDBM408688 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408688 Open - 10.7270/Q2K939WH
PubChem CID58486179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)[C@]1(CC1c1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017453/BDB017453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017453/BDB017453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017453/BDB017453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017453/BDB017453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017453/BDB017453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408688 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1