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4-Aminoquinazoline derivative, 6i

E3L004073
Internal ID: BDB004073
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004073/BDB004073.sdf
Basic Properties
Compound ID
E3L004073
Internal ID
BDB004073
Molecular formula
C26H30N4O3S
Molecular weight
478.618000
Exact mass
478.203862
XLogP
5.8755
TPSA
76.5800
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 788.00000000 nM
1 activity record(s) imported
InChIKey
RHWPLTWVZOMUTO-UHFFFAOYSA-N
SMILES
CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN(CC)CC)ccc34)ccc12
Aliases
BDBM92874 (preferred) 4-Aminoquinazoline derivative, 6i (source_name) BDBM92874 (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:BDBM92874 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92874 Open - 10.1111/cbdd.12089 PMID: 23279802
PubChem CID50898604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN(CC)CC)ccc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004073/BDB004073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004073/BDB004073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004073/BDB004073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004073/BDB004073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004073/BDB004073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92874 IC50 788 nM Moderate DOI: 10.1111/cbdd.12089
PMID: 23279802 		1