< Back to small molecule database

4-Aminoquinazoline derivative, 6f

E3L004070
Internal ID: BDB004070
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004070/BDB004070.sdf
Basic Properties
Compound ID
E3L004070
Internal ID
BDB004070
Molecular formula
C27H31N5O3S
Molecular weight
505.644000
Exact mass
505.214761
XLogP
4.7811
TPSA
79.8200
HBA / HBD
9 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 111.00000000 nM
1 activity record(s) imported
InChIKey
WZSQZESQWZLUNN-UHFFFAOYSA-N
SMILES
CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCN(C)CC5)ccc34)ccc12
Aliases
BDBM92871 (preferred) 4-Aminoquinazoline derivative, 6f (source_name) BDBM92871 (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:BDBM92871 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92871 Open - 10.1111/cbdd.12089 PMID: 23279802
PubChem CID50898601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCN(C)CC5)ccc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004070/BDB004070.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004070/BDB004070.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004070/BDB004070.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004070/BDB004070.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004070/BDB004070.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92871 IC50 111 nM Moderate DOI: 10.1111/cbdd.12089
PMID: 23279802 		1