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BDBM50579499

E3L061293
Internal ID: BDB061293
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061293/BDB061293.sdf
Basic Properties
Compound ID
E3L061293
Internal ID
BDB061293
Molecular formula
C24H21F3N6O2
Molecular weight
482.466000
Exact mass
482.167809
XLogP
5.2236
TPSA
92.2700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
ORYMWWSJZRCUSV-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1
Aliases
BDBM50579499 (preferred) 1-[4-[7-(Dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)pyridin-3-yl]methyl]urea (source_name) BDBM50579499 (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:BDBM50579499 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579499 Open - 10.1021/acs.jmedchem.1c01006 PMID: 34606263
PubChem CID155195529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(C(F)(F)F)nc4)cc3)ncnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061293/BDB061293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061293/BDB061293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061293/BDB061293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061293/BDB061293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061293/BDB061293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50579499 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c01006
PMID: 34606263 		1