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4-Aminoquinazoline derivative, 6a

E3L004066
Internal ID: BDB004066
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB004066/BDB004066.sdf
Basic Properties
Compound ID
E3L004066
Internal ID
BDB004066
Molecular formula
C31H32N8O2
Molecular weight
548.651000
Exact mass
548.264822
XLogP
5.3785
TPSA
110.2100
HBA / HBD
10 / 2
Rotatable bonds
10
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 179.00000000 nM
1 activity record(s) imported
InChIKey
IIDXPMBKJWZQEU-UHFFFAOYSA-N
SMILES
Cc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1
Aliases
BDBM92867 (preferred) 4-Aminoquinazoline derivative, 6a (source_name) BDBM92867 (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:BDBM92867 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM92867 Open - 10.1111/cbdd.12089 PMID: 23279802
PubChem CID50898518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)cc1Nc1ncc(-c2cccnc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004066/BDB004066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004066/BDB004066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004066/BDB004066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004066/BDB004066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004066/BDB004066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM92867 IC50 179 nM Moderate DOI: 10.1111/cbdd.12089
PMID: 23279802 		1