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US10358436, Example A155

E3L017464
Internal ID: BDB017464
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB017464/BDB017464.sdf
Basic Properties
Compound ID
E3L017464
Internal ID
BDB017464
Molecular formula
C29H29N5O
Molecular weight
463.585000
Exact mass
463.237211
XLogP
4.3547
TPSA
64.2600
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
35 / 7
Activity summary
IC50 > 500.00000000 nM
1 activity record(s) imported
InChIKey
HXJXJJYLJDNAHS-OUTSHDOLSA-N
SMILES
CN1CCN(Cc2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
Aliases
BDBM408741 (preferred) US10358436, Example A155 (source_name) BDBM408741 (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:BDBM408741 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM408741 Open - 10.7270/Q2K939WH
PubChem CID58486336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(Cc2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017464/BDB017464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017464/BDB017464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017464/BDB017464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017464/BDB017464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017464/BDB017464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM408741 IC50 >500 nM Uncertain DOI: 10.7270/Q2K939WH 1