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BDBM116883

E3L005052
Internal ID: BDB005052
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB005052/BDB005052.sdf
Basic Properties
Compound ID
E3L005052
Internal ID
BDB005052
Molecular formula
C26H25N5O4
Molecular weight
471.517000
Exact mass
471.190654
XLogP
3.6183
TPSA
128.4600
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
OVSOFMFOYROLMC-UHFFFAOYSA-N
SMILES
COCCOc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1
Aliases
BDBM116883 (preferred) 4-{3-[3-(2-Methoxy-ethoxy)-benzoylamino]-benzylamino}-quinazoline-8-carboxylic acid amide (source_name) BDBM116883 (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:BDBM116883 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116883 Open - 10.7270/Q21G0JZX
PubChem CID66763324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1cccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005052/BDB005052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005052/BDB005052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005052/BDB005052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005052/BDB005052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005052/BDB005052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116883 IC50 1 nM Very high DOI: 10.7270/Q21G0JZX 1