< Back to small molecule database

3-[4-(3-Fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol

E3L003752
Internal ID: BDB003752
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB003752/BDB003752.sdf
Basic Properties
Compound ID
E3L003752
Internal ID
BDB003752
Molecular formula
C17H14FN3O
Molecular weight
295.317000
Exact mass
295.112090
XLogP
3.5180
TPSA
58.0400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
IDHRRIVXMOYZOP-UHFFFAOYSA-N
SMILES
OCC=Cc1ccc2ncnc(Nc3cccc(F)c3)c2c1
Aliases
BDBM84651 (preferred) 3-[4-(3-Fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol (source_name) BDBM84651 (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:BDBM84651 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84651 Open - 10.1002/cbic.200800600 PMID: 19199284
PubChem CID57339807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready OCC=Cc1ccc2ncnc(Nc3cccc(F)c3)c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003752/BDB003752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003752/BDB003752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003752/BDB003752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003752/BDB003752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003752/BDB003752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM84651 IC50 52 nM High DOI: 10.1002/cbic.200800600
PMID: 19199284 		1