< Back to small molecule database

BDBM116718

E3L004901
Internal ID: BDB004901
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004901/BDB004901.sdf
Basic Properties
Compound ID
E3L004901
Internal ID
BDB004901
Molecular formula
C17H15FN4O2
Molecular weight
326.331000
Exact mass
326.117904
XLogP
2.4885
TPSA
90.1300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
MUMSIQMSWOOIAW-UHFFFAOYSA-N
SMILES
COc1ccc(C(N)=O)c2ncnc(NCc3cccc(F)c3)c12
Aliases
BDBM116718 (preferred) 4-[(3-Fluorophenyl)methylamino]-5-methoxyquinazoline-8-carboxamide (source_name) BDBM116718 (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:BDBM116718 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM116718 Open - 10.7270/Q21G0JZX
PubChem CID66763598 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(N)=O)c2ncnc(NCc3cccc(F)c3)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004901/BDB004901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004901/BDB004901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004901/BDB004901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004901/BDB004901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004901/BDB004901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM116718 IC50 600 nM Moderate DOI: 10.7270/Q21G0JZX 1