< Back to small molecule database

BDBM50181556

E3L047753
Internal ID: BDB047753
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB047753/BDB047753.sdf
Basic Properties
Compound ID
E3L047753
Internal ID
BDB047753
Molecular formula
C20H25N5O3S
Molecular weight
415.519000
Exact mass
415.167811
XLogP
3.2480
TPSA
81.6300
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 43.00000000 nM
1 activity record(s) imported
InChIKey
ANIODNBRYFSVJO-UHFFFAOYSA-N
SMILES
COc1cc2c(Nc3ncc(C)s3)ncnc2cc1OCCCN1CCOCC1
Aliases
BDBM50181556 (preferred) 6-methoxy-N-(5-methyl-1,3-thiazol-2-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine (source_name) BDBM50181556 (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:BDBM50181556 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50181556 Open - 10.1021/jm050786h PMID: 16451062
PubChem CID11502548 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(Nc3ncc(C)s3)ncnc2cc1OCCCN1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047753/BDB047753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047753/BDB047753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047753/BDB047753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047753/BDB047753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047753/BDB047753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50181556 IC50 43 nM High DOI: 10.1021/jm050786h
PMID: 16451062 		1