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US9073917, 7-comparative

E3L007317
Internal ID: BDB007317
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB007317/BDB007317.sdf
Basic Properties
Compound ID
E3L007317
Internal ID
BDB007317
Molecular formula
C28H28N4O2
Molecular weight
452.558000
Exact mass
452.221226
XLogP
6.4463
TPSA
82.8000
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
ZLODPJRHCQWJSX-UHFFFAOYSA-N
SMILES
CCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1
Aliases
BDBM167510 (preferred) US9073917, 7-comparative (source_name) BDBM167510 (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:BDBM167510 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM167510 Open - 10.7270/Q2H993X4
PubChem CID70645395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1[nH]cc2c1NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(Oc2nc3ccccc3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007317/BDB007317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007317/BDB007317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007317/BDB007317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007317/BDB007317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007317/BDB007317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM167510 IC50 3 nM Very high DOI: 10.7270/Q2H993X4 1