< Back to small molecule database

US9073917, 12-comparative

E3L007321
Internal ID: BDB007321
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007321/BDB007321.sdf
Basic Properties
Compound ID
E3L007321
Internal ID
BDB007321
Molecular formula
C25H22N4O4S
Molecular weight
474.542000
Exact mass
474.136176
XLogP
5.3764
TPSA
113.0100
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
QNOOVTZVMOOSAW-FQEVSTJZSA-N
SMILES
CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1
Aliases
BDBM167515 (preferred) US9073917, 12-comparative (source_name) BDBM167515 (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:BDBM167515 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167515 Open - 10.7270/Q2H993X4
PubChem CID59825726 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)[C@@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007321/BDB007321.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007321/BDB007321.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007321/BDB007321.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007321/BDB007321.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007321/BDB007321.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM167515 IC50 4 nM Very high DOI: 10.7270/Q2H993X4 1