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BDBM50579480

E3L061292
Internal ID: BDB061292
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061292/BDB061292.sdf
Basic Properties
Compound ID
E3L061292
Internal ID
BDB061292
Molecular formula
C24H23N5O3
Molecular weight
429.480000
Exact mass
429.180090
XLogP
5.1407
TPSA
88.6100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RTWJZWFAMFOLDK-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1
Aliases
BDBM50579480 (preferred) 1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea (source_name) BDBM50579480 (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:BDBM50579480 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579480 Open - 10.1021/acs.jmedchem.1c01006 PMID: 34606263
PubChem CID155206373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(N(C)C)ccc34)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061292/BDB061292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061292/BDB061292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061292/BDB061292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061292/BDB061292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061292/BDB061292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50579480 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c01006
PMID: 34606263 		1