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BDBM50466805

E3L057323
Internal ID: BDB057323
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057323/BDB057323.sdf
Basic Properties
Compound ID
E3L057323
Internal ID
BDB057323
Molecular formula
C22H18N4O3
Molecular weight
386.411000
Exact mass
386.137890
XLogP
4.3399
TPSA
96.3700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
YQTIZDYSQKQTBQ-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)cc3)ncnc2cc1O
Aliases
BDBM50466805 (preferred) 4-[(7-hydroxy-6-methoxyquinazolin-4-yl)amino]-N-phenylbenzamide (source_name) BDBM50466805 (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:BDBM50466805 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50466805 Open - 10.1016/j.ejmech.2017.08.045; 10.1016/j.ejmech.2019.03.004 PMID: 28918096; 30878832
PubChem CID145979974 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)cc3)ncnc2cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057323/BDB057323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057323/BDB057323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057323/BDB057323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057323/BDB057323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057323/BDB057323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50466805 IC50 60 nM High DOI: 10.1016/j.ejmech.2017.08.045
PMID: 28918096 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50466805 IC50 60 nM High DOI: 10.1016/j.ejmech.2019.03.004
PMID: 30878832 		1