< Back to small molecule database

BDBM116637

E3L004833
Internal ID: BDB004833
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004833/BDB004833.sdf
Basic Properties
Compound ID
E3L004833
Internal ID
BDB004833
Molecular formula
C19H20FN5O2
Molecular weight
369.400000
Exact mass
369.160103
XLogP
2.2882
TPSA
104.3700
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
FKGMUZBYHNMNSM-UHFFFAOYSA-N
SMILES
CN(C)CC(Nc1ncnc2c(C(N)=O)cc(O)cc12)c1cccc(F)c1
Aliases
BDBM116637 (preferred) 4-[2-Dimethylamino-1-(3-fluoro-phenyl)-ethylamino]-6-hydroxy-quinazoline-8-carboxylic acid amide (source_name) BDBM116637 (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:BDBM116637 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116637 Open - 10.7270/Q21G0JZX
PubChem CID66763069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(Nc1ncnc2c(C(N)=O)cc(O)cc12)c1cccc(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004833/BDB004833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004833/BDB004833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004833/BDB004833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004833/BDB004833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004833/BDB004833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116637 IC50 160 nM Moderate DOI: 10.7270/Q21G0JZX 1