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US9073917, 13-comparative

E3L007322
Internal ID: BDB007322
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007322/BDB007322.sdf
Basic Properties
Compound ID
E3L007322
Internal ID
BDB007322
Molecular formula
C26H24N4O5S
Molecular weight
504.568000
Exact mass
504.146741
XLogP
5.3850
TPSA
122.2400
HBA / HBD
8 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
VPEYPVPNDMIFEL-UHFFFAOYSA-N
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccc(OC)c3[nH]2)o1
Aliases
BDBM167516 (preferred) US9073917, 13-comparative (source_name) BDBM167516 (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:BDBM167516 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167516 Open - 10.7270/Q2H993X4
PubChem CID70645399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccc(OC)c3[nH]2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007322/BDB007322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007322/BDB007322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007322/BDB007322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007322/BDB007322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007322/BDB007322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM167516 IC50 11 nM High DOI: 10.7270/Q2H993X4 1