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4-Aminoquinazoline derivative, 6g

E3L004071
Internal ID: BDB004071
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004071/BDB004071.sdf
Basic Properties
Compound ID
E3L004071
Internal ID
BDB004071
Molecular formula
C27H30N4O3S
Molecular weight
490.629000
Exact mass
490.203862
XLogP
6.0196
TPSA
76.5800
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 822.00000000 nM
1 activity record(s) imported
InChIKey
DKPKQIUVTWRWMA-UHFFFAOYSA-N
SMILES
CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCCC5)ccc34)ccc12
Aliases
BDBM92872 (preferred) 4-Aminoquinazoline derivative, 6g (source_name) BDBM92872 (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:BDBM92872 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92872 Open - 10.1111/cbdd.12089 PMID: 23279802
PubChem CID50898602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1csc2cc(Nc3ncnc4cc(OCCCN5CCCCC5)ccc34)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004071/BDB004071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004071/BDB004071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004071/BDB004071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004071/BDB004071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004071/BDB004071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92872 IC50 822 nM Moderate DOI: 10.1111/cbdd.12089
PMID: 23279802 		1