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US9073917, 2-inventive

E3L002889
Internal ID: BDB002889
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB002889/BDB002889.sdf
Basic Properties
Compound ID
E3L002889
Internal ID
BDB002889
Molecular formula
C26H24N4O2
Molecular weight
424.504000
Exact mass
424.189926
XLogP
5.8102
TPSA
82.8000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
BRXHKUKMMZTVRE-QHCPKHFHSA-N
SMILES
CCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
Aliases
BDBM47224 (preferred) US9073917, 2-inventive (source_name) BDBM47224 (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:BDBM47224 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM47224 Open - 10.7270/Q2H993X4
PubChem CID70645391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002889/BDB002889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002889/BDB002889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002889/BDB002889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002889/BDB002889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002889/BDB002889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM47224 IC50 1 nM Very high DOI: 10.7270/Q2H993X4 1