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BDBM375500

E3L016769
Internal ID: BDB016769
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB016769/BDB016769.sdf
Basic Properties
Compound ID
E3L016769
Internal ID
BDB016769
Molecular formula
C28H26F2N6O2
Molecular weight
516.552000
Exact mass
516.208531
XLogP
4.3555
TPSA
86.3800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
KUSXULVWVDJLIY-KMRXNPHXSA-N
SMILES
CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC(F)F)cc56)ccc34)cn2)CC1
Aliases
BDBM375500 (preferred) (2'S,3R)-5-(difluoromethoxy)-2'-[3-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one (source_name) BDBM375500 (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:BDBM375500 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM375500 Open - 10.7270/Q2K939WH
PubChem CID58486362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(OC(F)F)cc56)ccc34)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016769/BDB016769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016769/BDB016769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016769/BDB016769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016769/BDB016769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016769/BDB016769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM375500 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1